REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2h1l_1_A DATA FIRST_RESID 266 DATA SEQUENCE KQVSWKLVTE YAMETKCDDV LLLLGMYLEF QYSFEMCLKC IKKEQPSHYK DATA SEQUENCE YHEKHYANAA IFADSKNQKT ICQQAVDTVL AKKRVDSLQL TREQMLTNRF DATA SEQUENCE NDLLDRMDIM FGSTGSADIE EWMAGVAWLH CLLPKMDSVV YDFLKCMVYN DATA SEQUENCE IPKKRYWLFK GPIDSGKTTL AAALLELCGG KALNVNLPLD RLNFELGVAI DATA SEQUENCE DQFLVVFEDV KGTGGESRDL PSGQGINNLD NLRDYLDGSV KVNLEKKHLN DATA SEQUENCE KRTQIFPPGI VTMNEYSVPK TLQARFVKQI DFRPKDYLKH CLERSEFLLE DATA SEQUENCE KRIIQSGIAL LLMLIWYRPV AEFAQSIQSR IVEWKERLDK EFSLSVYQKM DATA SEQUENCE KFNVAMGIGV LD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 266 K HA 0.000 nan 4.320 nan 0.000 0.191 266 K C 0.000 176.625 176.600 0.042 0.000 0.988 266 K CA 0.000 56.307 56.287 0.033 0.000 0.838 266 K CB 0.000 32.517 32.500 0.028 0.000 1.064 267 Q N 0.650 120.480 119.800 0.049 0.000 2.189 267 Q HA 0.582 4.922 4.340 -0.000 0.000 0.193 267 Q C -0.817 175.243 176.000 0.099 0.000 1.034 267 Q CA -0.794 55.049 55.803 0.066 0.000 1.062 267 Q CB 1.457 30.226 28.738 0.052 0.000 1.118 267 Q HN 0.179 nan 8.270 nan 0.000 0.569 268 V N 0.454 120.457 119.914 0.149 0.000 2.815 268 V HA 0.316 4.436 4.120 -0.000 0.000 0.314 268 V C -0.640 175.611 176.094 0.261 0.000 1.064 268 V CA -0.742 61.683 62.300 0.208 0.000 0.952 268 V CB 1.815 33.789 31.823 0.253 0.000 1.020 268 V HN 0.714 nan 8.190 nan 0.000 0.439 269 S N 1.785 117.631 115.700 0.243 0.000 2.423 269 S HA 0.237 4.707 4.470 -0.000 0.000 0.317 269 S C 0.270 175.051 174.600 0.302 0.000 1.065 269 S CA -0.494 57.850 58.200 0.240 0.000 1.111 269 S CB 0.047 63.351 63.200 0.173 0.000 0.968 269 S HN 0.648 nan 8.310 nan 0.000 0.474 270 W N 4.075 125.390 121.300 0.026 0.000 2.363 270 W HA 0.047 4.707 4.660 -0.000 0.000 0.296 270 W C 2.278 178.789 176.519 -0.013 0.000 1.212 270 W CA 0.490 57.834 57.345 -0.001 0.000 1.260 270 W CB -0.299 29.163 29.460 0.004 0.000 1.131 270 W HN 0.617 nan 8.180 nan 0.000 0.530 271 K N 0.200 120.752 120.400 0.253 0.000 2.063 271 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 271 K C 1.980 178.669 176.600 0.148 0.000 1.048 271 K CA 1.410 57.795 56.287 0.163 0.000 0.928 271 K CB -0.534 32.042 32.500 0.127 0.000 0.713 271 K HN 0.127 nan 8.250 nan 0.000 0.442 272 L N 0.341 121.669 121.223 0.176 0.000 2.046 272 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 272 L C 2.329 179.343 176.870 0.240 0.000 1.077 272 L CA 0.986 55.993 54.840 0.277 0.000 0.747 272 L CB -0.390 41.873 42.059 0.340 0.000 0.896 272 L HN 0.057 nan 8.230 nan 0.000 0.432 273 V N -0.755 119.133 119.914 -0.044 0.000 2.358 273 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 273 V C 2.526 178.526 176.094 -0.156 0.000 1.047 273 V CA 2.276 64.326 62.300 -0.417 0.000 1.035 273 V CB -0.800 30.504 31.823 -0.865 0.000 0.658 273 V HN 0.470 nan 8.190 nan 0.000 0.452 274 T N -0.424 114.090 114.554 -0.066 0.000 2.759 274 T HA -0.248 4.102 4.350 -0.000 0.000 0.269 274 T C 1.850 176.561 174.700 0.019 0.000 1.042 274 T CA 1.867 63.955 62.100 -0.020 0.000 1.140 274 T CB -0.174 68.716 68.868 0.036 0.000 0.864 274 T HN 0.694 nan 8.240 nan 0.000 0.455 275 E N -0.132 120.121 120.200 0.088 0.000 2.046 275 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 275 E C 2.053 178.720 176.600 0.112 0.000 0.982 275 E CA 0.714 57.186 56.400 0.120 0.000 0.800 275 E CB -0.264 29.552 29.700 0.192 0.000 0.756 275 E HN 0.624 nan 8.360 nan 0.000 0.449 276 Y N 0.998 121.298 120.300 0.001 0.000 2.165 276 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 276 Y C 2.039 177.823 175.900 -0.193 0.000 1.155 276 Y CA 1.832 59.844 58.100 -0.146 0.000 1.164 276 Y CB -0.542 37.709 38.460 -0.349 0.000 0.978 276 Y HN 0.141 nan 8.280 nan 0.000 0.513 277 A N 0.325 123.042 122.820 -0.172 0.000 2.019 277 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 277 A C 2.174 179.606 177.584 -0.252 0.000 1.164 277 A CA 1.782 53.664 52.037 -0.259 0.000 0.644 277 A CB -0.598 18.326 19.000 -0.128 0.000 0.805 277 A HN 0.535 nan 8.150 nan 0.000 0.449 278 M N -0.550 118.951 119.600 -0.165 0.000 2.098 278 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 278 M C 1.785 178.005 176.300 -0.135 0.000 1.072 278 M CA 1.333 56.567 55.300 -0.109 0.000 1.133 278 M CB -1.422 31.156 32.600 -0.037 0.000 1.344 278 M HN 0.501 nan 8.290 nan 0.000 0.414 279 E N -0.440 119.672 120.200 -0.146 0.000 2.396 279 E HA -0.124 4.225 4.350 -0.000 0.000 0.200 279 E C 1.124 177.592 176.600 -0.220 0.000 1.023 279 E CA 1.126 57.467 56.400 -0.098 0.000 0.857 279 E CB -0.126 29.607 29.700 0.056 0.000 0.775 279 E HN 0.492 nan 8.360 nan 0.000 0.525 280 T N -0.290 114.030 114.554 -0.389 0.000 3.010 280 T HA 0.089 4.439 4.350 -0.000 0.000 0.257 280 T C 0.201 174.767 174.700 -0.222 0.000 1.020 280 T CA -0.344 61.529 62.100 -0.377 0.000 0.938 280 T CB 0.333 68.819 68.868 -0.637 0.000 1.049 280 T HN 0.052 nan 8.240 nan 0.000 0.522 281 K N 0.664 120.956 120.400 -0.180 0.000 3.012 281 K HA -0.182 4.138 4.320 -0.000 0.000 0.259 281 K C 0.032 176.564 176.600 -0.113 0.000 0.989 281 K CA 0.036 56.253 56.287 -0.116 0.000 0.728 281 K CB -2.182 30.271 32.500 -0.079 0.000 1.260 281 K HN 0.504 nan 8.250 nan 0.000 0.480 282 C N 2.312 121.523 119.300 -0.148 0.000 2.482 282 C HA 0.163 4.623 4.460 -0.000 0.000 0.378 282 C C 1.015 175.952 174.990 -0.088 0.000 1.284 282 C CA -0.040 58.905 59.018 -0.121 0.000 1.826 282 C CB -0.151 27.496 27.740 -0.154 0.000 2.473 282 C HN 0.510 nan 8.230 nan 0.000 0.562 283 D N 2.570 122.932 120.400 -0.063 0.000 2.462 283 D HA 0.148 4.788 4.640 -0.000 0.000 0.221 283 D C -0.155 176.122 176.300 -0.039 0.000 1.173 283 D CA 0.108 54.078 54.000 -0.049 0.000 0.831 283 D CB -0.154 40.623 40.800 -0.038 0.000 1.001 283 D HN 0.614 nan 8.370 nan 0.000 0.499 284 D N 1.075 121.450 120.400 -0.042 0.000 2.441 284 D HA 0.091 4.731 4.640 -0.000 0.000 0.231 284 D C 1.340 177.618 176.300 -0.037 0.000 1.073 284 D CA -0.513 53.468 54.000 -0.032 0.000 0.850 284 D CB 2.183 42.968 40.800 -0.025 0.000 1.062 284 D HN -0.202 nan 8.370 nan 0.000 0.524 285 V N 4.669 124.562 119.914 -0.035 0.000 2.255 285 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 285 V C 2.650 178.724 176.094 -0.033 0.000 1.051 285 V CA 1.330 63.605 62.300 -0.042 0.000 1.018 285 V CB -0.550 31.250 31.823 -0.038 0.000 0.641 285 V HN 0.629 nan 8.190 nan 0.000 0.445 286 L N -0.915 120.295 121.223 -0.022 0.000 1.970 286 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 286 L C 2.538 179.399 176.870 -0.016 0.000 1.071 286 L CA 1.823 56.655 54.840 -0.015 0.000 0.751 286 L CB -0.638 41.416 42.059 -0.008 0.000 0.889 286 L HN 0.352 nan 8.230 nan 0.000 0.432 287 L N -0.162 121.050 121.223 -0.018 0.000 1.990 287 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 287 L C 2.387 179.243 176.870 -0.024 0.000 1.072 287 L CA 1.665 56.494 54.840 -0.018 0.000 0.755 287 L CB -0.581 41.466 42.059 -0.019 0.000 0.889 287 L HN 0.153 nan 8.230 nan 0.000 0.432 288 L N -1.393 119.810 121.223 -0.032 0.000 2.021 288 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 288 L C 2.504 179.339 176.870 -0.059 0.000 1.074 288 L CA 1.933 56.751 54.840 -0.037 0.000 0.760 288 L CB -0.351 41.666 42.059 -0.070 0.000 0.889 288 L HN 0.486 nan 8.230 nan 0.000 0.433 289 L N 0.128 121.327 121.223 -0.041 0.000 1.943 289 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 289 L C 2.398 179.272 176.870 0.007 0.000 1.074 289 L CA 2.399 57.246 54.840 0.011 0.000 0.759 289 L CB -1.457 40.624 42.059 0.037 0.000 0.888 289 L HN 0.231 nan 8.230 nan 0.000 0.433 290 G N -0.920 107.877 108.800 -0.004 0.000 2.517 290 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.222 290 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.222 290 G C 1.595 176.457 174.900 -0.063 0.000 1.109 290 G CA 1.274 46.366 45.100 -0.014 0.000 0.746 290 G HN 0.484 nan 8.290 nan 0.000 0.576 291 M N -1.650 117.891 119.600 -0.099 0.000 2.216 291 M HA 0.131 4.611 4.480 -0.000 0.000 0.264 291 M C 2.319 178.305 176.300 -0.524 0.000 1.080 291 M CA 0.890 56.076 55.300 -0.190 0.000 1.153 291 M CB -0.017 32.540 32.600 -0.072 0.000 1.356 291 M HN 0.270 nan 8.290 nan 0.000 0.432 292 Y N 0.944 120.826 120.300 -0.698 0.000 2.224 292 Y HA -0.168 4.382 4.550 -0.000 0.000 0.289 292 Y C 1.832 177.293 175.900 -0.732 0.000 1.146 292 Y CA 1.582 59.027 58.100 -1.092 0.000 1.182 292 Y CB -0.185 37.673 38.460 -1.003 0.000 0.983 292 Y HN 0.167 nan 8.280 nan 0.000 0.524 293 L N -0.193 120.913 121.223 -0.196 0.000 2.353 293 L HA -0.200 4.140 4.340 -0.000 0.000 0.220 293 L C 2.163 178.920 176.870 -0.188 0.000 1.133 293 L CA 1.244 56.040 54.840 -0.073 0.000 0.798 293 L CB -0.389 41.685 42.059 0.025 0.000 0.922 293 L HN 0.257 nan 8.230 nan 0.000 0.445 294 E N -0.202 119.858 120.200 -0.232 0.000 2.274 294 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 294 E C 1.618 178.384 176.600 0.278 0.000 0.996 294 E CA 0.616 57.021 56.400 0.008 0.000 0.840 294 E CB 0.189 29.881 29.700 -0.014 0.000 0.772 294 E HN 0.364 nan 8.360 nan 0.000 0.491 295 F N 1.043 120.884 119.950 -0.183 0.000 2.802 295 F HA 0.019 4.546 4.527 -0.000 0.000 0.300 295 F C 2.129 177.723 175.800 -0.343 0.000 1.168 295 F CA 0.324 58.011 58.000 -0.521 0.000 1.433 295 F CB -0.911 37.587 39.000 -0.837 0.000 1.115 295 F HN 0.140 nan 8.300 nan 0.000 0.582 296 Q N 0.342 120.066 119.800 -0.127 0.000 1.956 296 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 296 Q C 0.521 176.477 176.000 -0.073 0.000 0.998 296 Q CA 1.651 57.307 55.803 -0.245 0.000 0.855 296 Q CB -0.379 28.056 28.738 -0.505 0.000 0.928 296 Q HN 0.269 nan 8.270 nan 0.000 0.418 297 Y N 0.956 121.436 120.300 0.301 0.000 2.151 297 Y HA -0.047 4.503 4.550 -0.000 0.000 0.367 297 Y C 0.978 177.263 175.900 0.642 0.000 1.247 297 Y CA 0.328 58.648 58.100 0.368 0.000 1.655 297 Y CB -0.257 38.377 38.460 0.289 0.000 1.401 297 Y HN 0.088 nan 8.280 nan 0.000 0.725 298 S N -0.153 115.942 115.700 0.660 0.000 2.603 298 S HA 0.222 4.692 4.470 -0.000 0.000 0.268 298 S C 0.521 175.275 174.600 0.257 0.000 1.317 298 S CA -0.501 57.947 58.200 0.413 0.000 1.012 298 S CB -0.020 63.225 63.200 0.075 0.000 0.926 298 S HN 0.547 nan 8.310 nan 0.000 0.539 299 F N 0.947 120.841 119.950 -0.093 0.000 2.559 299 F HA 0.431 4.958 4.527 -0.000 0.000 0.286 299 F C 1.673 177.354 175.800 -0.197 0.000 1.108 299 F CA 0.025 57.854 58.000 -0.285 0.000 1.436 299 F CB -0.738 38.110 39.000 -0.253 0.000 1.130 299 F HN 0.600 nan 8.300 nan 0.000 0.584 300 E N 1.061 120.485 120.200 -1.294 0.000 2.253 300 E HA -0.233 4.117 4.350 -0.000 0.000 0.202 300 E C 1.163 177.544 176.600 -0.367 0.000 1.014 300 E CA 2.058 57.928 56.400 -0.883 0.000 0.823 300 E CB -0.365 28.861 29.700 -0.789 0.000 0.736 300 E HN 0.584 nan 8.360 nan 0.000 0.478 301 M N -0.624 118.823 119.600 -0.254 0.000 2.414 301 M HA 0.131 4.611 4.480 -0.000 0.000 0.393 301 M C -0.150 176.107 176.300 -0.072 0.000 1.055 301 M CA -0.469 54.752 55.300 -0.132 0.000 0.937 301 M CB 1.457 33.992 32.600 -0.108 0.000 1.631 301 M HN 0.026 nan 8.290 nan 0.000 0.567 302 C N 2.386 121.645 119.300 -0.068 0.000 2.551 302 C HA 0.002 4.462 4.460 -0.000 0.000 0.400 302 C C 1.981 176.988 174.990 0.029 0.000 1.460 302 C CA -0.273 58.746 59.018 0.002 0.000 1.447 302 C CB -0.883 26.817 27.740 -0.067 0.000 2.401 302 C HN 0.690 nan 8.230 nan 0.000 0.623 303 L N 5.339 126.584 121.223 0.037 0.000 2.131 303 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 303 L C 2.490 179.407 176.870 0.079 0.000 1.092 303 L CA 1.820 56.681 54.840 0.034 0.000 0.759 303 L CB -0.520 41.550 42.059 0.018 0.000 0.903 303 L HN 0.758 nan 8.230 nan 0.000 0.435 304 K N -1.502 118.984 120.400 0.143 0.000 2.574 304 K HA -0.065 4.255 4.320 -0.000 0.000 0.193 304 K C 1.646 178.441 176.600 0.324 0.000 1.035 304 K CA 0.783 57.206 56.287 0.226 0.000 0.982 304 K CB -0.233 32.390 32.500 0.204 0.000 0.795 304 K HN 0.475 nan 8.250 nan 0.000 0.491 305 C N -0.147 119.269 119.300 0.192 0.000 2.563 305 C HA 0.162 4.622 4.460 -0.000 0.000 0.346 305 C C 2.216 177.203 174.990 -0.005 0.000 1.334 305 C CA -0.390 58.694 59.018 0.110 0.000 1.938 305 C CB -0.100 27.651 27.740 0.017 0.000 2.445 305 C HN 0.342 nan 8.230 nan 0.000 0.541 306 I N 2.023 122.592 120.570 -0.002 0.000 2.315 306 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 306 I C 2.121 178.215 176.117 -0.038 0.000 1.117 306 I CA 1.659 62.939 61.300 -0.033 0.000 1.404 306 I CB -1.161 36.826 38.000 -0.022 0.000 1.071 306 I HN 0.437 nan 8.210 nan 0.000 0.419 307 K N 0.874 121.274 120.400 0.000 0.000 2.432 307 K HA -0.026 4.294 4.320 -0.000 0.000 0.196 307 K C 0.329 176.924 176.600 -0.008 0.000 1.038 307 K CA -0.040 56.251 56.287 0.007 0.000 0.986 307 K CB 0.194 32.719 32.500 0.041 0.000 0.782 307 K HN 0.071 nan 8.250 nan 0.000 0.485 308 K N 1.361 121.727 120.400 -0.056 0.000 3.016 308 K HA -0.185 4.135 4.320 -0.000 0.000 0.262 308 K C -0.742 175.958 176.600 0.167 0.000 1.043 308 K CA 1.198 57.344 56.287 -0.235 0.000 0.761 308 K CB -2.180 30.069 32.500 -0.419 0.000 1.230 308 K HN 0.664 nan 8.250 nan 0.000 0.485 309 E N 1.521 121.894 120.200 0.289 0.000 2.227 309 E HA 0.312 4.662 4.350 -0.000 0.000 0.282 309 E C -0.485 176.333 176.600 0.364 0.000 1.015 309 E CA -0.816 55.752 56.400 0.280 0.000 0.823 309 E CB 0.831 30.633 29.700 0.169 0.000 1.081 309 E HN 0.076 nan 8.360 nan 0.000 0.396 310 Q N 1.073 121.033 119.800 0.266 0.000 2.486 310 Q HA -0.101 4.239 4.340 -0.000 0.000 0.277 310 Q C -2.259 173.656 176.000 -0.141 0.000 1.324 310 Q CA 0.259 56.139 55.803 0.128 0.000 0.738 310 Q CB -1.019 27.806 28.738 0.145 0.000 0.849 310 Q HN 0.619 nan 8.270 nan 0.000 0.311 311 P HA -0.160 nan 4.420 nan 0.000 0.218 311 P C 1.375 178.465 177.300 -0.350 0.000 1.149 311 P CA 1.801 64.368 63.100 -0.889 0.000 0.817 311 P CB 0.048 31.577 31.700 -0.286 0.000 0.785 312 S N -1.972 113.724 115.700 -0.006 0.000 2.462 312 S HA -0.244 4.226 4.470 -0.000 0.000 0.243 312 S C 1.835 176.714 174.600 0.465 0.000 1.003 312 S CA 1.612 59.932 58.200 0.201 0.000 0.970 312 S CB -1.121 62.139 63.200 0.101 0.000 0.762 312 S HN 0.297 nan 8.310 nan 0.000 0.510 313 H N 0.920 120.131 119.070 0.236 0.000 2.338 313 H HA 0.147 4.703 4.556 -0.000 0.000 0.291 313 H C 1.777 177.277 175.328 0.288 0.000 0.989 313 H CA 0.757 57.060 56.048 0.424 0.000 1.281 313 H CB -0.706 29.274 29.762 0.364 0.000 1.484 313 H HN 0.451 nan 8.280 nan 0.000 0.576 314 Y N 0.443 120.778 120.300 0.058 0.000 2.497 314 Y HA 0.224 4.773 4.550 -0.000 0.000 0.292 314 Y C 1.603 177.436 175.900 -0.112 0.000 1.137 314 Y CA 0.574 58.595 58.100 -0.131 0.000 1.285 314 Y CB -0.362 38.093 38.460 -0.009 0.000 0.991 314 Y HN 0.051 nan 8.280 nan 0.000 0.556 315 K N -0.914 119.409 120.400 -0.129 0.000 2.400 315 K HA 0.044 4.364 4.320 -0.000 0.000 0.194 315 K C 0.038 176.333 176.600 -0.508 0.000 1.033 315 K CA 0.746 56.860 56.287 -0.288 0.000 1.021 315 K CB 0.026 32.188 32.500 -0.563 0.000 0.808 315 K HN 0.461 nan 8.250 nan 0.000 0.505 316 Y N -2.748 117.505 120.300 -0.079 0.000 2.435 316 Y HA 0.073 4.622 4.550 -0.000 0.000 0.270 316 Y C 1.730 177.301 175.900 -0.547 0.000 1.093 316 Y CA -0.546 57.503 58.100 -0.085 0.000 1.226 316 Y CB -0.347 38.308 38.460 0.325 0.000 1.289 316 Y HN 0.078 nan 8.280 nan 0.000 0.529 317 H N 1.698 120.184 119.070 -0.974 0.000 2.296 317 H HA -0.295 4.261 4.556 -0.000 0.000 0.291 317 H C 2.334 177.259 175.328 -0.671 0.000 1.074 317 H CA 2.826 58.036 56.048 -1.396 0.000 1.176 317 H CB -0.036 29.201 29.762 -0.875 0.000 1.357 317 H HN 0.395 nan 8.280 nan 0.000 0.520 318 E N 0.322 120.399 120.200 -0.204 0.000 2.136 318 E HA -0.348 4.002 4.350 -0.000 0.000 0.202 318 E C 2.317 178.671 176.600 -0.410 0.000 1.019 318 E CA 1.931 58.042 56.400 -0.482 0.000 0.819 318 E CB -0.246 29.102 29.700 -0.587 0.000 0.739 318 E HN 0.545 nan 8.360 nan 0.000 0.458 319 K N -0.710 119.500 120.400 -0.316 0.000 2.148 319 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 319 K C 1.486 177.868 176.600 -0.362 0.000 1.050 319 K CA 1.384 57.494 56.287 -0.296 0.000 0.942 319 K CB -0.014 32.341 32.500 -0.242 0.000 0.724 319 K HN 0.331 nan 8.250 nan 0.000 0.446 320 H N -1.355 117.573 119.070 -0.236 0.000 2.549 320 H HA -0.022 4.534 4.556 -0.000 0.000 0.279 320 H C 0.895 176.098 175.328 -0.208 0.000 1.018 320 H CA -0.008 55.927 56.048 -0.188 0.000 1.175 320 H CB 0.325 29.933 29.762 -0.256 0.000 1.485 320 H HN 0.278 nan 8.280 nan 0.000 0.543 321 Y N 2.170 122.316 120.300 -0.256 0.000 2.165 321 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 321 Y C 2.412 178.295 175.900 -0.030 0.000 1.155 321 Y CA 1.689 59.688 58.100 -0.167 0.000 1.164 321 Y CB -0.123 38.294 38.460 -0.072 0.000 0.978 321 Y HN 0.134 nan 8.280 nan 0.000 0.513 322 A N -0.520 122.313 122.820 0.022 0.000 2.248 322 A HA -0.117 4.202 4.320 -0.000 0.000 0.210 322 A C 1.625 179.197 177.584 -0.019 0.000 1.174 322 A CA 1.525 53.557 52.037 -0.009 0.000 0.750 322 A CB -0.797 18.249 19.000 0.077 0.000 0.780 322 A HN 0.654 nan 8.150 nan 0.000 0.478 323 N N -2.155 116.551 118.700 0.011 0.000 2.143 323 N HA 0.306 5.046 4.740 -0.000 0.000 0.222 323 N C 0.889 176.512 175.510 0.189 0.000 1.264 323 N CA 0.758 53.885 53.050 0.128 0.000 0.897 323 N CB 0.348 38.974 38.487 0.232 0.000 1.092 323 N HN 0.162 nan 8.380 nan 0.000 0.516 324 A N -0.707 122.126 122.820 0.021 0.000 2.288 324 A HA 0.582 4.902 4.320 -0.000 0.000 0.216 324 A C 1.792 179.361 177.584 -0.025 0.000 1.199 324 A CA 0.544 52.600 52.037 0.032 0.000 0.891 324 A CB -0.045 18.822 19.000 -0.221 0.000 0.923 324 A HN 0.248 nan 8.150 nan 0.000 0.500 325 A N -0.212 122.515 122.820 -0.154 0.000 2.123 325 A HA 0.230 4.550 4.320 -0.000 0.000 0.214 325 A C 1.689 179.246 177.584 -0.044 0.000 1.152 325 A CA 0.958 52.895 52.037 -0.167 0.000 0.728 325 A CB -0.211 18.605 19.000 -0.306 0.000 0.814 325 A HN 0.357 nan 8.150 nan 0.000 0.464 326 I N -2.122 118.460 120.570 0.021 0.000 2.729 326 I HA 0.041 4.211 4.170 -0.000 0.000 0.256 326 I C 2.114 178.279 176.117 0.081 0.000 1.115 326 I CA 0.550 61.880 61.300 0.050 0.000 1.446 326 I CB -1.600 36.444 38.000 0.074 0.000 1.176 326 I HN 0.390 nan 8.210 nan 0.000 0.446 327 F N 2.896 122.845 119.950 -0.000 0.000 2.236 327 F HA -0.216 4.311 4.527 -0.000 0.000 0.302 327 F C 2.352 178.127 175.800 -0.041 0.000 1.073 327 F CA 1.528 59.519 58.000 -0.015 0.000 1.336 327 F CB -0.077 38.946 39.000 0.037 0.000 1.040 327 F HN 0.045 nan 8.300 nan 0.000 0.507 328 A N -0.814 122.024 122.820 0.029 0.000 2.119 328 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 328 A C 1.522 179.030 177.584 -0.127 0.000 1.153 328 A CA 1.829 53.824 52.037 -0.071 0.000 0.692 328 A CB -0.650 18.325 19.000 -0.041 0.000 0.799 328 A HN 0.483 nan 8.150 nan 0.000 0.458 329 D N -1.503 118.833 120.400 -0.108 0.000 2.423 329 D HA 0.127 4.767 4.640 -0.000 0.000 0.208 329 D C 0.907 177.137 176.300 -0.117 0.000 1.068 329 D CA 0.344 54.291 54.000 -0.088 0.000 0.860 329 D CB 0.254 41.030 40.800 -0.040 0.000 0.992 329 D HN 0.251 nan 8.370 nan 0.000 0.504 330 S N 0.321 115.917 115.700 -0.173 0.000 2.559 330 S HA -0.027 4.443 4.470 -0.000 0.000 0.282 330 S C 0.965 175.451 174.600 -0.191 0.000 1.336 330 S CA 0.201 58.297 58.200 -0.173 0.000 1.037 330 S CB 0.574 63.623 63.200 -0.252 0.000 0.853 330 S HN 0.048 nan 8.310 nan 0.000 0.523 331 K N 2.172 122.504 120.400 -0.114 0.000 2.358 331 K HA 0.204 4.524 4.320 -0.000 0.000 0.197 331 K C -0.242 176.301 176.600 -0.096 0.000 1.025 331 K CA 0.003 56.233 56.287 -0.095 0.000 1.104 331 K CB 0.134 32.606 32.500 -0.046 0.000 0.855 331 K HN 0.376 nan 8.250 nan 0.000 0.531 332 N N 1.024 119.649 118.700 -0.125 0.000 2.610 332 N HA 0.110 4.850 4.740 -0.000 0.000 0.307 332 N C 0.128 175.491 175.510 -0.244 0.000 1.813 332 N CA -0.048 52.935 53.050 -0.112 0.000 0.901 332 N CB 0.819 39.317 38.487 0.018 0.000 1.354 332 N HN 0.066 nan 8.380 nan 0.000 0.491 333 Q N 0.378 119.972 119.800 -0.344 0.000 2.030 333 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 333 Q C 1.636 177.511 176.000 -0.208 0.000 0.986 333 Q CA 1.423 56.938 55.803 -0.479 0.000 0.843 333 Q CB 0.098 28.493 28.738 -0.571 0.000 0.904 333 Q HN 0.319 nan 8.270 nan 0.000 0.420 334 K N -0.114 120.194 120.400 -0.153 0.000 2.097 334 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 334 K C 1.970 178.491 176.600 -0.132 0.000 1.049 334 K CA 1.624 57.850 56.287 -0.102 0.000 0.933 334 K CB 0.055 32.511 32.500 -0.072 0.000 0.717 334 K HN 0.153 nan 8.250 nan 0.000 0.442 335 T N 1.243 115.702 114.554 -0.159 0.000 2.746 335 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 335 T C 1.798 176.266 174.700 -0.386 0.000 1.039 335 T CA 1.420 63.419 62.100 -0.169 0.000 1.142 335 T CB -0.136 68.690 68.868 -0.070 0.000 0.866 335 T HN 0.171 nan 8.240 nan 0.000 0.444 336 I N 0.808 120.988 120.570 -0.650 0.000 2.142 336 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 336 I C 2.719 178.522 176.117 -0.523 0.000 1.078 336 I CA 0.900 61.559 61.300 -1.067 0.000 1.343 336 I CB -0.552 36.861 38.000 -0.978 0.000 1.046 336 I HN 0.298 nan 8.210 nan 0.000 0.405 337 C N 0.104 119.225 119.300 -0.298 0.000 2.401 337 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 337 C C 2.860 177.752 174.990 -0.163 0.000 1.233 337 C CA 0.732 59.623 59.018 -0.211 0.000 1.753 337 C CB -1.085 26.583 27.740 -0.120 0.000 2.029 337 C HN 0.535 nan 8.230 nan 0.000 0.478 338 Q N 0.494 120.210 119.800 -0.142 0.000 2.112 338 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 338 Q C 2.153 178.116 176.000 -0.062 0.000 0.987 338 Q CA 1.830 57.583 55.803 -0.084 0.000 0.858 338 Q CB -0.600 28.102 28.738 -0.060 0.000 0.905 338 Q HN 0.823 nan 8.270 nan 0.000 0.420 339 Q N -0.636 119.122 119.800 -0.070 0.000 2.084 339 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 339 Q C 1.866 177.863 176.000 -0.006 0.000 0.978 339 Q CA 1.727 57.539 55.803 0.015 0.000 0.844 339 Q CB -0.162 28.658 28.738 0.137 0.000 0.898 339 Q HN 0.363 nan 8.270 nan 0.000 0.426 340 A N -0.104 122.679 122.820 -0.061 0.000 1.841 340 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 340 A C 2.252 179.803 177.584 -0.055 0.000 1.199 340 A CA 1.827 53.825 52.037 -0.064 0.000 0.621 340 A CB -1.189 17.737 19.000 -0.124 0.000 0.835 340 A HN 0.308 nan 8.150 nan 0.000 0.445 341 V N 0.872 120.746 119.914 -0.067 0.000 2.317 341 V HA -0.334 3.785 4.120 -0.000 0.000 0.251 341 V C 2.262 178.334 176.094 -0.036 0.000 1.065 341 V CA 2.462 64.730 62.300 -0.055 0.000 1.049 341 V CB -0.925 30.867 31.823 -0.052 0.000 0.651 341 V HN 0.541 nan 8.190 nan 0.000 0.450 342 D N -0.190 120.196 120.400 -0.024 0.000 2.123 342 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 342 D C 2.254 178.549 176.300 -0.008 0.000 0.992 342 D CA 2.007 56.001 54.000 -0.011 0.000 0.833 342 D CB -0.177 40.626 40.800 0.005 0.000 0.954 342 D HN 0.481 nan 8.370 nan 0.000 0.455 343 T N 0.655 115.206 114.554 -0.006 0.000 2.746 343 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 343 T C 2.283 176.974 174.700 -0.015 0.000 1.039 343 T CA 0.611 62.710 62.100 -0.003 0.000 1.142 343 T CB -0.299 68.572 68.868 0.005 0.000 0.866 343 T HN -0.017 nan 8.240 nan 0.000 0.444 344 V N 1.607 121.504 119.914 -0.028 0.000 2.295 344 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 344 V C 2.495 178.572 176.094 -0.029 0.000 1.049 344 V CA 1.517 63.795 62.300 -0.036 0.000 1.024 344 V CB -0.689 31.103 31.823 -0.053 0.000 0.648 344 V HN 0.451 nan 8.190 nan 0.000 0.447 345 L N -0.018 121.190 121.223 -0.025 0.000 2.141 345 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 345 L C 2.734 179.594 176.870 -0.017 0.000 1.094 345 L CA 1.328 56.155 54.840 -0.022 0.000 0.763 345 L CB -0.866 41.181 42.059 -0.020 0.000 0.908 345 L HN 0.360 nan 8.230 nan 0.000 0.437 346 A N 0.412 123.224 122.820 -0.014 0.000 1.883 346 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 346 A C 2.320 179.898 177.584 -0.010 0.000 1.186 346 A CA 2.100 54.132 52.037 -0.010 0.000 0.624 346 A CB -0.415 18.582 19.000 -0.004 0.000 0.822 346 A HN 0.217 nan 8.150 nan 0.000 0.444 347 K N 0.242 120.635 120.400 -0.012 0.000 1.991 347 K HA -0.134 4.186 4.320 -0.000 0.000 0.212 347 K C 1.921 178.512 176.600 -0.015 0.000 1.049 347 K CA 2.137 58.417 56.287 -0.013 0.000 0.932 347 K CB -0.412 32.079 32.500 -0.016 0.000 0.717 347 K HN 0.460 nan 8.250 nan 0.000 0.441 348 K N -0.160 120.228 120.400 -0.019 0.000 2.089 348 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 348 K C 2.275 178.866 176.600 -0.015 0.000 1.048 348 K CA 1.857 58.133 56.287 -0.019 0.000 0.926 348 K CB -0.251 32.237 32.500 -0.020 0.000 0.714 348 K HN 0.006 nan 8.250 nan 0.000 0.448 349 R N 1.136 121.627 120.500 -0.015 0.000 2.080 349 R HA -0.130 4.209 4.340 -0.000 0.000 0.236 349 R C 1.972 178.265 176.300 -0.012 0.000 1.137 349 R CA 1.638 57.730 56.100 -0.014 0.000 0.943 349 R CB -0.740 29.552 30.300 -0.014 0.000 0.846 349 R HN 0.052 nan 8.270 nan 0.000 0.431 350 V N 0.790 120.698 119.914 -0.011 0.000 2.295 350 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 350 V C 0.960 177.048 176.094 -0.010 0.000 1.049 350 V CA 2.015 64.309 62.300 -0.009 0.000 1.024 350 V CB -0.611 31.208 31.823 -0.007 0.000 0.648 350 V HN 0.256 nan 8.190 nan 0.000 0.447 351 D N 0.491 120.884 120.400 -0.011 0.000 2.644 351 D HA 0.071 4.711 4.640 -0.000 0.000 0.252 351 D C 1.378 177.673 176.300 -0.009 0.000 1.254 351 D CA 1.028 55.020 54.000 -0.012 0.000 0.884 351 D CB 0.059 40.849 40.800 -0.017 0.000 1.034 351 D HN 0.678 nan 8.370 nan 0.000 0.473 352 S N -1.700 113.995 115.700 -0.008 0.000 2.800 352 S HA 0.133 4.603 4.470 -0.000 0.000 0.266 352 S C 0.921 175.514 174.600 -0.010 0.000 1.029 352 S CA -0.386 57.811 58.200 -0.005 0.000 1.302 352 S CB -0.075 63.120 63.200 -0.009 0.000 1.212 352 S HN 0.156 nan 8.310 nan 0.000 0.683 353 L N 0.429 121.646 121.223 -0.010 0.000 3.039 353 L HA 0.461 4.800 4.340 -0.000 0.000 0.269 353 L C 1.818 178.683 176.870 -0.009 0.000 1.169 353 L CA 0.042 54.875 54.840 -0.011 0.000 0.986 353 L CB 0.332 42.384 42.059 -0.012 0.000 1.377 353 L HN 0.217 nan 8.230 nan 0.000 0.575 354 Q N -0.661 119.134 119.800 -0.008 0.000 2.445 354 Q HA 0.307 4.647 4.340 -0.000 0.000 0.257 354 Q C 0.446 176.442 176.000 -0.006 0.000 0.806 354 Q CA -0.133 55.667 55.803 -0.006 0.000 0.987 354 Q CB 1.245 29.980 28.738 -0.006 0.000 1.248 354 Q HN 0.250 nan 8.270 nan 0.000 0.542 355 L N 2.726 123.944 121.223 -0.008 0.000 2.436 355 L HA 0.190 4.530 4.340 -0.000 0.000 0.265 355 L C 0.494 177.360 176.870 -0.007 0.000 1.168 355 L CA -0.241 54.593 54.840 -0.010 0.000 0.815 355 L CB 0.682 42.730 42.059 -0.017 0.000 1.109 355 L HN 0.162 nan 8.230 nan 0.000 0.462 356 T N -1.408 113.140 114.554 -0.010 0.000 2.897 356 T HA 0.235 4.584 4.350 -0.000 0.000 0.294 356 T C 1.131 175.828 174.700 -0.004 0.000 1.004 356 T CA -0.780 61.316 62.100 -0.007 0.000 1.106 356 T CB 1.126 69.988 68.868 -0.010 0.000 0.949 356 T HN 0.499 nan 8.240 nan 0.000 0.520 357 R N 0.832 121.342 120.500 0.016 0.000 2.154 357 R HA -0.197 4.143 4.340 -0.000 0.000 0.248 357 R C 2.272 178.586 176.300 0.024 0.000 1.155 357 R CA 1.941 58.093 56.100 0.085 0.000 0.979 357 R CB -0.254 30.076 30.300 0.050 0.000 0.869 357 R HN 0.873 nan 8.270 nan 0.000 0.452 358 E N 0.721 120.888 120.200 -0.055 0.000 2.072 358 E HA -0.242 4.108 4.350 -0.000 0.000 0.190 358 E C 2.030 178.542 176.600 -0.148 0.000 0.982 358 E CA 1.009 57.333 56.400 -0.127 0.000 0.803 358 E CB 0.121 29.758 29.700 -0.105 0.000 0.755 358 E HN 0.141 nan 8.360 nan 0.000 0.453 359 Q N 0.055 119.799 119.800 -0.093 0.000 2.226 359 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 359 Q C 1.888 177.810 176.000 -0.131 0.000 0.975 359 Q CA 1.676 57.427 55.803 -0.088 0.000 0.866 359 Q CB 0.013 28.722 28.738 -0.048 0.000 0.915 359 Q HN 0.362 nan 8.270 nan 0.000 0.440 360 M N -0.875 118.638 119.600 -0.145 0.000 2.156 360 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 360 M C 1.923 177.965 176.300 -0.429 0.000 1.067 360 M CA 0.893 56.068 55.300 -0.208 0.000 1.131 360 M CB -0.297 32.243 32.600 -0.100 0.000 1.368 360 M HN 0.284 nan 8.290 nan 0.000 0.416 361 L N 0.203 121.086 121.223 -0.566 0.000 2.201 361 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 361 L C 1.944 178.343 176.870 -0.785 0.000 1.105 361 L CA 1.629 55.964 54.840 -0.842 0.000 0.775 361 L CB -0.717 40.872 42.059 -0.784 0.000 0.913 361 L HN 0.333 nan 8.230 nan 0.000 0.440 362 T N 0.007 114.285 114.554 -0.460 0.000 2.732 362 T HA -0.103 4.247 4.350 -0.000 0.000 0.261 362 T C 1.696 176.314 174.700 -0.138 0.000 1.040 362 T CA 1.130 63.071 62.100 -0.264 0.000 1.145 362 T CB -0.126 68.672 68.868 -0.118 0.000 0.866 362 T HN 0.317 nan 8.240 nan 0.000 0.427 363 N N 0.945 119.562 118.700 -0.139 0.000 2.205 363 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 363 N C 2.065 177.533 175.510 -0.069 0.000 1.015 363 N CA 0.903 53.906 53.050 -0.078 0.000 0.862 363 N CB -0.241 38.197 38.487 -0.082 0.000 0.986 363 N HN 0.160 nan 8.380 nan 0.000 0.429 364 R N 0.710 121.118 120.500 -0.152 0.000 2.070 364 R HA -0.010 4.330 4.340 -0.000 0.000 0.233 364 R C 1.919 178.277 176.300 0.096 0.000 1.137 364 R CA 1.143 57.183 56.100 -0.100 0.000 0.945 364 R CB -1.013 29.132 30.300 -0.258 0.000 0.845 364 R HN 0.047 nan 8.270 nan 0.000 0.430 365 F N 1.498 121.399 119.950 -0.081 0.000 2.065 365 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 365 F C 2.139 177.917 175.800 -0.038 0.000 1.112 365 F CA 1.286 59.262 58.000 -0.041 0.000 1.212 365 F CB -1.245 37.758 39.000 0.005 0.000 0.975 365 F HN 0.167 nan 8.300 nan 0.000 0.476 366 N N 0.486 119.296 118.700 0.183 0.000 2.094 366 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 366 N C 1.554 177.100 175.510 0.061 0.000 1.023 366 N CA 1.595 54.702 53.050 0.096 0.000 0.857 366 N CB -0.497 38.032 38.487 0.071 0.000 1.013 366 N HN 0.299 nan 8.380 nan 0.000 0.426 367 D N 0.851 121.282 120.400 0.052 0.000 2.149 367 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 367 D C 2.190 178.501 176.300 0.020 0.000 0.990 367 D CA 0.541 54.558 54.000 0.029 0.000 0.839 367 D CB -0.028 40.780 40.800 0.013 0.000 0.948 367 D HN 0.272 nan 8.370 nan 0.000 0.460 368 L N 0.251 121.489 121.223 0.026 0.000 2.044 368 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 368 L C 2.665 179.493 176.870 -0.069 0.000 1.075 368 L CA 0.506 55.335 54.840 -0.019 0.000 0.747 368 L CB -0.353 41.698 42.059 -0.014 0.000 0.903 368 L HN 0.010 nan 8.230 nan 0.000 0.435 369 L N -0.447 120.730 121.223 -0.076 0.000 2.042 369 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 369 L C 2.334 179.217 176.870 0.021 0.000 1.076 369 L CA 1.228 56.000 54.840 -0.114 0.000 0.749 369 L CB -0.650 41.358 42.059 -0.085 0.000 0.893 369 L HN 0.352 nan 8.230 nan 0.000 0.432 370 D N -0.318 120.109 120.400 0.045 0.000 2.104 370 D HA -0.230 4.410 4.640 -0.000 0.000 0.194 370 D C 2.237 178.568 176.300 0.052 0.000 0.994 370 D CA 1.268 55.310 54.000 0.070 0.000 0.830 370 D CB -0.051 40.781 40.800 0.053 0.000 0.959 370 D HN 0.252 nan 8.370 nan 0.000 0.452 371 R N 0.231 120.734 120.500 0.005 0.000 2.073 371 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 371 R C 2.538 178.794 176.300 -0.074 0.000 1.134 371 R CA 1.058 57.137 56.100 -0.035 0.000 0.952 371 R CB -0.104 30.160 30.300 -0.060 0.000 0.850 371 R HN 0.141 nan 8.270 nan 0.000 0.433 372 M N 0.623 120.181 119.600 -0.070 0.000 2.065 372 M HA -0.217 4.263 4.480 -0.000 0.000 0.259 372 M C 1.679 178.131 176.300 0.253 0.000 1.069 372 M CA 1.745 57.034 55.300 -0.018 0.000 1.110 372 M CB -0.453 32.108 32.600 -0.065 0.000 1.328 372 M HN 0.120 nan 8.290 nan 0.000 0.405 373 D N 0.721 121.326 120.400 0.342 0.000 2.149 373 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 373 D C 1.890 178.303 176.300 0.188 0.000 1.001 373 D CA 1.510 55.722 54.000 0.352 0.000 0.849 373 D CB -0.333 40.621 40.800 0.258 0.000 0.939 373 D HN 0.439 nan 8.370 nan 0.000 0.449 374 I N 1.098 121.726 120.570 0.097 0.000 2.333 374 I HA -0.180 3.990 4.170 -0.000 0.000 0.246 374 I C 2.596 178.700 176.117 -0.022 0.000 1.106 374 I CA 0.642 61.975 61.300 0.055 0.000 1.411 374 I CB -0.278 37.760 38.000 0.064 0.000 1.082 374 I HN 0.004 nan 8.210 nan 0.000 0.420 375 M N -1.104 118.393 119.600 -0.172 0.000 2.557 375 M HA -0.012 4.468 4.480 -0.000 0.000 0.259 375 M C 0.941 176.939 176.300 -0.503 0.000 1.086 375 M CA 1.791 56.855 55.300 -0.394 0.000 1.096 375 M CB -0.231 31.954 32.600 -0.692 0.000 1.424 375 M HN 0.021 nan 8.290 nan 0.000 0.488 376 F N 0.880 120.842 119.950 0.020 0.000 2.706 376 F HA 0.504 5.030 4.527 -0.000 0.000 0.313 376 F C 1.783 177.606 175.800 0.039 0.000 1.096 376 F CA -0.579 57.451 58.000 0.050 0.000 1.219 376 F CB -0.329 38.767 39.000 0.159 0.000 1.051 376 F HN 0.123 nan 8.300 nan 0.000 0.568 377 G N -0.491 108.403 108.800 0.157 0.000 2.580 377 G HA2 0.104 4.064 3.960 -0.000 0.000 0.225 377 G HA3 0.104 4.064 3.960 -0.000 0.000 0.225 377 G C 1.289 176.223 174.900 0.057 0.000 1.521 377 G CA 0.545 45.699 45.100 0.091 0.000 1.068 377 G HN 0.151 nan 8.290 nan 0.000 0.564 378 S N -1.362 114.355 115.700 0.027 0.000 2.377 378 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 378 S C 2.531 177.134 174.600 0.004 0.000 1.030 378 S CA 2.176 60.382 58.200 0.009 0.000 0.970 378 S CB -0.778 62.416 63.200 -0.009 0.000 0.830 378 S HN 0.812 nan 8.310 nan 0.000 0.473 379 T N -0.645 113.908 114.554 -0.001 0.000 3.023 379 T HA 0.253 4.603 4.350 -0.000 0.000 0.266 379 T C 1.199 175.909 174.700 0.017 0.000 1.093 379 T CA 0.672 62.766 62.100 -0.010 0.000 1.129 379 T CB -0.814 68.033 68.868 -0.034 0.000 0.899 379 T HN 0.369 nan 8.240 nan 0.000 0.491 380 G N 0.801 109.613 108.800 0.020 0.000 2.647 380 G HA2 0.375 4.335 3.960 -0.000 0.000 0.271 380 G HA3 0.375 4.335 3.960 -0.000 0.000 0.271 380 G C 0.668 175.573 174.900 0.009 0.000 1.300 380 G CA 0.091 45.191 45.100 -0.001 0.000 0.997 380 G HN 0.649 nan 8.290 nan 0.000 0.533 381 S N -2.336 113.361 115.700 -0.005 0.000 2.820 381 S HA 0.516 4.985 4.470 -0.000 0.000 0.265 381 S C 0.685 175.319 174.600 0.057 0.000 1.043 381 S CA 0.539 58.759 58.200 0.032 0.000 1.245 381 S CB 0.197 63.421 63.200 0.040 0.000 1.187 381 S HN 1.182 nan 8.310 nan 0.000 0.673 382 A N 2.010 124.829 122.820 -0.002 0.000 2.409 382 A HA 0.530 4.850 4.320 -0.000 0.000 0.262 382 A C -0.267 177.460 177.584 0.238 0.000 1.113 382 A CA -0.150 51.920 52.037 0.055 0.000 0.790 382 A CB 0.148 18.908 19.000 -0.400 0.000 1.046 382 A HN 0.289 nan 8.150 nan 0.000 0.496 383 D N 2.718 123.347 120.400 0.383 0.000 2.365 383 D HA 0.139 4.779 4.640 -0.000 0.000 0.237 383 D C 0.977 177.604 176.300 0.546 0.000 1.190 383 D CA -0.447 53.775 54.000 0.370 0.000 0.867 383 D CB 0.538 41.476 40.800 0.230 0.000 1.050 383 D HN 0.339 nan 8.370 nan 0.000 0.491 384 I N 4.132 124.987 120.570 0.475 0.000 2.315 384 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 384 I C 1.868 178.218 176.117 0.389 0.000 1.125 384 I CA 1.642 63.105 61.300 0.271 0.000 1.392 384 I CB -0.110 37.893 38.000 0.006 0.000 1.065 384 I HN 0.606 nan 8.210 nan 0.000 0.424 385 E N 0.235 120.679 120.200 0.405 0.000 2.031 385 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 385 E C 2.114 178.906 176.600 0.320 0.000 0.994 385 E CA 1.610 58.279 56.400 0.449 0.000 0.800 385 E CB -0.214 29.653 29.700 0.278 0.000 0.752 385 E HN 0.607 nan 8.360 nan 0.000 0.447 386 E N -0.407 119.968 120.200 0.292 0.000 2.097 386 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 386 E C 1.811 178.632 176.600 0.369 0.000 1.000 386 E CA 1.470 58.064 56.400 0.323 0.000 0.804 386 E CB -0.214 29.628 29.700 0.236 0.000 0.740 386 E HN 0.429 nan 8.360 nan 0.000 0.454 387 W N 0.380 121.834 121.300 0.257 0.000 2.378 387 W HA -0.138 4.521 4.660 -0.000 0.000 0.313 387 W C 2.436 179.016 176.519 0.103 0.000 1.197 387 W CA 0.775 58.248 57.345 0.213 0.000 1.304 387 W CB -0.689 28.962 29.460 0.318 0.000 1.148 387 W HN 0.098 nan 8.180 nan 0.000 0.494 388 M N 1.036 120.767 119.600 0.218 0.000 2.106 388 M HA -0.186 4.294 4.480 -0.000 0.000 0.259 388 M C 2.065 178.360 176.300 -0.008 0.000 1.068 388 M CA 2.282 57.534 55.300 -0.080 0.000 1.100 388 M CB -1.112 31.135 32.600 -0.588 0.000 1.351 388 M HN -0.007 nan 8.290 nan 0.000 0.404 389 A N -0.770 122.088 122.820 0.064 0.000 1.940 389 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 389 A C 2.355 180.004 177.584 0.109 0.000 1.176 389 A CA 1.857 53.952 52.037 0.096 0.000 0.631 389 A CB -1.754 17.393 19.000 0.244 0.000 0.814 389 A HN 0.626 nan 8.150 nan 0.000 0.446 390 G N -0.622 108.233 108.800 0.092 0.000 2.422 390 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.218 390 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.218 390 G C 1.446 176.453 174.900 0.178 0.000 1.140 390 G CA 1.125 46.255 45.100 0.050 0.000 0.775 390 G HN 0.349 nan 8.290 nan 0.000 0.545 391 V N 1.575 121.605 119.914 0.193 0.000 2.392 391 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 391 V C 3.272 179.576 176.094 0.351 0.000 1.059 391 V CA 1.978 64.449 62.300 0.284 0.000 1.051 391 V CB -0.945 31.056 31.823 0.298 0.000 0.658 391 V HN 0.464 nan 8.190 nan 0.000 0.455 392 A N -0.893 122.066 122.820 0.232 0.000 1.898 392 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 392 A C 1.959 179.661 177.584 0.196 0.000 1.181 392 A CA 1.731 53.841 52.037 0.121 0.000 0.620 392 A CB -0.909 17.969 19.000 -0.203 0.000 0.819 392 A HN 0.703 nan 8.150 nan 0.000 0.442 393 W N 0.599 121.918 121.300 0.032 0.000 2.335 393 W HA -0.188 4.472 4.660 -0.000 0.000 0.311 393 W C 1.771 178.319 176.519 0.049 0.000 1.213 393 W CA 2.011 59.365 57.345 0.016 0.000 1.274 393 W CB -0.218 29.211 29.460 -0.052 0.000 1.148 393 W HN 0.250 nan 8.180 nan 0.000 0.498 394 L N -0.727 120.773 121.223 0.461 0.000 2.201 394 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 394 L C 2.517 179.449 176.870 0.104 0.000 1.105 394 L CA 1.096 56.128 54.840 0.320 0.000 0.775 394 L CB -0.940 41.311 42.059 0.320 0.000 0.913 394 L HN 0.137 nan 8.230 nan 0.000 0.440 395 H N -1.100 118.018 119.070 0.081 0.000 2.547 395 H HA -0.006 4.549 4.556 -0.000 0.000 0.272 395 H C 1.519 176.836 175.328 -0.019 0.000 0.989 395 H CA 0.741 56.819 56.048 0.050 0.000 1.214 395 H CB 0.382 30.247 29.762 0.172 0.000 1.389 395 H HN 0.354 nan 8.280 nan 0.000 0.577 396 C N 0.560 119.869 119.300 0.015 0.000 2.780 396 C HA 0.115 4.574 4.460 -0.000 0.000 0.287 396 C C 2.226 177.077 174.990 -0.231 0.000 1.288 396 C CA -0.399 58.587 59.018 -0.054 0.000 1.713 396 C CB -0.910 26.782 27.740 -0.080 0.000 1.955 396 C HN 0.383 nan 8.230 nan 0.000 0.613 397 L N -0.242 120.812 121.223 -0.282 0.000 2.298 397 L HA 0.449 4.789 4.340 -0.000 0.000 0.209 397 L C 0.035 176.765 176.870 -0.232 0.000 1.084 397 L CA 1.742 56.388 54.840 -0.323 0.000 0.816 397 L CB 0.109 42.013 42.059 -0.258 0.000 0.967 397 L HN 0.110 nan 8.230 nan 0.000 0.460 398 L N -0.473 120.625 121.223 -0.207 0.000 2.445 398 L HA 0.528 4.868 4.340 -0.000 0.000 0.262 398 L C -2.449 174.314 176.870 -0.178 0.000 0.974 398 L CA -1.643 53.052 54.840 -0.242 0.000 0.822 398 L CB 1.679 43.567 42.059 -0.285 0.000 1.339 398 L HN -0.198 nan 8.230 nan 0.000 0.409 399 P HA 0.176 nan 4.420 nan 0.000 0.264 399 P C -0.796 176.452 177.300 -0.086 0.000 1.229 399 P CA 0.098 63.150 63.100 -0.079 0.000 0.780 399 P CB 0.187 31.841 31.700 -0.076 0.000 0.808 400 K N 1.398 121.757 120.400 -0.068 0.000 3.161 400 K HA -0.236 4.084 4.320 -0.000 0.000 0.270 400 K C 0.837 177.315 176.600 -0.204 0.000 1.115 400 K CA 0.030 56.267 56.287 -0.083 0.000 0.789 400 K CB -1.601 30.890 32.500 -0.015 0.000 1.256 400 K HN 0.333 nan 8.250 nan 0.000 0.492 401 M N 2.357 121.705 119.600 -0.420 0.000 2.088 401 M HA -0.242 4.238 4.480 -0.000 0.000 0.256 401 M C 1.994 178.139 176.300 -0.258 0.000 1.071 401 M CA 2.724 57.804 55.300 -0.368 0.000 1.097 401 M CB -0.299 32.000 32.600 -0.502 0.000 1.315 401 M HN 0.436 nan 8.290 nan 0.000 0.406 402 D N -1.341 118.810 120.400 -0.416 0.000 2.133 402 D HA -0.180 4.460 4.640 -0.000 0.000 0.192 402 D C 1.724 178.024 176.300 0.001 0.000 1.001 402 D CA 2.248 56.134 54.000 -0.190 0.000 0.844 402 D CB -0.950 39.650 40.800 -0.333 0.000 0.944 402 D HN 0.459 nan 8.370 nan 0.000 0.447 403 S N -0.111 115.591 115.700 0.002 0.000 2.382 403 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 403 S C 2.329 177.056 174.600 0.211 0.000 1.027 403 S CA 0.893 59.164 58.200 0.119 0.000 0.991 403 S CB -0.249 63.000 63.200 0.083 0.000 0.823 403 S HN 0.227 nan 8.310 nan 0.000 0.469 404 V N 1.443 121.453 119.914 0.160 0.000 2.295 404 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 404 V C 2.325 178.625 176.094 0.344 0.000 1.049 404 V CA 1.473 63.949 62.300 0.292 0.000 1.024 404 V CB -0.825 31.120 31.823 0.204 0.000 0.648 404 V HN 0.335 nan 8.190 nan 0.000 0.447 405 V N -0.824 119.227 119.914 0.228 0.000 2.324 405 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 405 V C 2.218 178.465 176.094 0.255 0.000 1.060 405 V CA 2.699 65.138 62.300 0.232 0.000 1.042 405 V CB -0.792 31.135 31.823 0.174 0.000 0.650 405 V HN 0.678 nan 8.190 nan 0.000 0.450 406 Y N 0.876 121.246 120.300 0.116 0.000 2.200 406 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 406 Y C 2.452 178.405 175.900 0.090 0.000 1.137 406 Y CA 1.780 59.918 58.100 0.064 0.000 1.163 406 Y CB -0.359 38.117 38.460 0.026 0.000 0.988 406 Y HN 0.304 nan 8.280 nan 0.000 0.518 407 D N -0.330 120.206 120.400 0.226 0.000 2.123 407 D HA -0.230 4.410 4.640 -0.000 0.000 0.196 407 D C 2.024 178.404 176.300 0.133 0.000 0.992 407 D CA 1.610 55.754 54.000 0.240 0.000 0.833 407 D CB -0.546 40.554 40.800 0.500 0.000 0.954 407 D HN 0.397 nan 8.370 nan 0.000 0.455 408 F N 1.806 121.663 119.950 -0.155 0.000 2.075 408 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 408 F C 2.297 177.848 175.800 -0.416 0.000 1.113 408 F CA 1.087 58.668 58.000 -0.699 0.000 1.218 408 F CB -0.653 37.897 39.000 -0.750 0.000 0.984 408 F HN -0.135 nan 8.300 nan 0.000 0.472 409 L N 0.117 121.100 121.223 -0.399 0.000 2.043 409 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 409 L C 2.561 179.118 176.870 -0.523 0.000 1.075 409 L CA 1.440 56.011 54.840 -0.447 0.000 0.752 409 L CB -0.841 41.077 42.059 -0.235 0.000 0.891 409 L HN 0.083 nan 8.230 nan 0.000 0.432 410 K N -0.487 119.588 120.400 -0.542 0.000 2.057 410 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 410 K C 2.221 178.599 176.600 -0.369 0.000 1.050 410 K CA 1.433 57.389 56.287 -0.552 0.000 0.935 410 K CB -1.216 31.004 32.500 -0.467 0.000 0.715 410 K HN 0.394 nan 8.250 nan 0.000 0.439 411 C N 1.459 120.609 119.300 -0.250 0.000 2.393 411 C HA -0.165 4.294 4.460 -0.000 0.000 0.276 411 C C 2.617 177.439 174.990 -0.280 0.000 1.215 411 C CA 0.988 59.927 59.018 -0.132 0.000 1.743 411 C CB -0.673 26.992 27.740 -0.126 0.000 2.044 411 C HN 0.370 nan 8.230 nan 0.000 0.464 412 M N 0.784 120.036 119.600 -0.579 0.000 2.059 412 M HA -0.076 4.404 4.480 -0.000 0.000 0.259 412 M C 2.232 178.277 176.300 -0.424 0.000 1.072 412 M CA 1.698 56.628 55.300 -0.616 0.000 1.117 412 M CB -1.946 30.178 32.600 -0.794 0.000 1.320 412 M HN 0.329 nan 8.290 nan 0.000 0.408 413 V N -0.415 119.311 119.914 -0.313 0.000 2.324 413 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 413 V C 2.378 178.373 176.094 -0.164 0.000 1.060 413 V CA 1.791 63.964 62.300 -0.211 0.000 1.042 413 V CB -1.094 30.554 31.823 -0.291 0.000 0.650 413 V HN 0.254 nan 8.190 nan 0.000 0.450 414 Y N -0.351 119.860 120.300 -0.147 0.000 2.200 414 Y HA -0.039 4.511 4.550 -0.000 0.000 0.290 414 Y C 1.759 177.596 175.900 -0.104 0.000 1.137 414 Y CA 0.642 58.681 58.100 -0.101 0.000 1.163 414 Y CB -0.830 37.586 38.460 -0.074 0.000 0.988 414 Y HN 0.421 nan 8.280 nan 0.000 0.518 415 N N 0.096 118.810 118.700 0.024 0.000 2.740 415 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 415 N C -0.954 174.563 175.510 0.011 0.000 1.062 415 N CA -0.186 52.837 53.050 -0.045 0.000 0.704 415 N CB -1.125 37.303 38.487 -0.099 0.000 0.968 415 N HN 0.184 nan 8.380 nan 0.000 0.547 416 I N 1.354 121.950 120.570 0.044 0.000 2.581 416 I HA 0.054 4.224 4.170 -0.000 0.000 0.285 416 I C -1.765 174.375 176.117 0.039 0.000 1.129 416 I CA -1.240 60.075 61.300 0.025 0.000 1.397 416 I CB 0.325 38.330 38.000 0.009 0.000 1.399 416 I HN 0.052 nan 8.210 nan 0.000 0.537 417 P HA -0.147 nan 4.420 nan 0.000 0.263 417 P C 0.282 177.612 177.300 0.050 0.000 1.168 417 P CA 0.404 63.528 63.100 0.039 0.000 0.759 417 P CB 0.362 32.074 31.700 0.021 0.000 0.782 418 K N 1.385 121.824 120.400 0.066 0.000 3.547 418 K HA -0.217 4.103 4.320 -0.000 0.000 0.309 418 K C -0.636 176.023 176.600 0.097 0.000 1.324 418 K CA 1.716 58.042 56.287 0.064 0.000 0.988 418 K CB -1.989 30.534 32.500 0.038 0.000 1.261 418 K HN 0.575 nan 8.250 nan 0.000 0.444 419 K N -0.090 120.384 120.400 0.123 0.000 3.207 419 K HA 0.323 4.643 4.320 -0.000 0.000 0.166 419 K C 0.042 176.760 176.600 0.197 0.000 1.079 419 K CA -0.386 56.001 56.287 0.167 0.000 0.818 419 K CB 0.738 33.315 32.500 0.128 0.000 0.967 419 K HN 0.079 nan 8.250 nan 0.000 0.594 420 R N -0.418 120.234 120.500 0.253 0.000 2.469 420 R HA 0.207 4.547 4.340 -0.000 0.000 0.250 420 R C -0.423 175.975 176.300 0.163 0.000 0.909 420 R CA 0.106 56.311 56.100 0.175 0.000 1.050 420 R CB 0.577 30.968 30.300 0.151 0.000 1.256 420 R HN 0.114 nan 8.270 nan 0.000 0.550 421 Y N -1.143 119.351 120.300 0.323 0.000 2.468 421 Y HA 0.396 4.946 4.550 -0.000 0.000 0.342 421 Y C -0.541 175.821 175.900 0.771 0.000 1.021 421 Y CA -1.189 57.193 58.100 0.471 0.000 1.079 421 Y CB 1.182 39.904 38.460 0.436 0.000 1.226 421 Y HN -0.141 nan 8.280 nan 0.000 0.460 422 W N 3.630 125.193 121.300 0.439 0.000 2.627 422 W HA 0.592 5.252 4.660 -0.000 0.000 0.339 422 W C -1.293 175.335 176.519 0.182 0.000 1.058 422 W CA -1.251 56.291 57.345 0.328 0.000 1.223 422 W CB 1.504 31.140 29.460 0.292 0.000 1.389 422 W HN 0.226 nan 8.180 nan 0.000 0.541 423 L N 4.041 125.379 121.223 0.191 0.000 2.313 423 L HA 0.585 4.925 4.340 -0.000 0.000 0.283 423 L C -1.461 175.606 176.870 0.328 0.000 1.013 423 L CA -0.466 54.286 54.840 -0.147 0.000 0.816 423 L CB 0.331 41.917 42.059 -0.789 0.000 1.236 423 L HN 0.083 nan 8.230 nan 0.000 0.419 424 F N 4.831 124.805 119.950 0.039 0.000 2.361 424 F HA 0.526 5.053 4.527 -0.000 0.000 0.364 424 F C 0.185 176.022 175.800 0.063 0.000 1.117 424 F CA -0.862 57.216 58.000 0.130 0.000 1.071 424 F CB 1.062 40.077 39.000 0.026 0.000 1.188 424 F HN 0.423 nan 8.300 nan 0.000 0.464 425 K N 1.776 122.339 120.400 0.272 0.000 2.345 425 K HA 0.813 5.133 4.320 -0.000 0.000 0.255 425 K C -0.440 176.253 176.600 0.155 0.000 0.934 425 K CA -0.592 55.786 56.287 0.151 0.000 0.801 425 K CB 2.096 34.643 32.500 0.079 0.000 1.137 425 K HN 0.826 nan 8.250 nan 0.000 0.424 426 G N 3.213 112.071 108.800 0.096 0.000 2.387 426 G HA2 0.249 4.209 3.960 -0.000 0.000 0.294 426 G HA3 0.249 4.209 3.960 -0.000 0.000 0.294 426 G C -3.235 171.680 174.900 0.025 0.000 1.509 426 G CA -0.961 44.187 45.100 0.080 0.000 0.806 426 G HN 0.346 nan 8.290 nan 0.000 0.546 427 P HA 0.293 nan 4.420 nan 0.000 0.272 427 P C 0.186 177.476 177.300 -0.016 0.000 1.248 427 P CA -0.413 62.676 63.100 -0.018 0.000 0.799 427 P CB 0.391 32.080 31.700 -0.018 0.000 0.997 428 I N 1.005 121.561 120.570 -0.024 0.000 2.752 428 I HA -0.066 4.103 4.170 -0.000 0.000 0.289 428 I C 1.024 177.129 176.117 -0.020 0.000 1.197 428 I CA 0.937 62.225 61.300 -0.019 0.000 1.432 428 I CB -0.949 37.040 38.000 -0.018 0.000 1.359 428 I HN 0.488 nan 8.210 nan 0.000 0.571 429 D N 4.595 124.982 120.400 -0.022 0.000 3.357 429 D HA -0.180 4.460 4.640 -0.000 0.000 0.238 429 D C 0.050 176.341 176.300 -0.015 0.000 1.126 429 D CA 0.934 54.920 54.000 -0.023 0.000 0.984 429 D CB -0.293 40.493 40.800 -0.025 0.000 0.925 429 D HN 0.824 nan 8.370 nan 0.000 0.414 430 S N 0.684 116.374 115.700 -0.016 0.000 2.993 430 S HA 0.497 4.967 4.470 -0.000 0.000 0.257 430 S C 1.419 176.041 174.600 0.035 0.000 0.997 430 S CA 0.589 58.801 58.200 0.019 0.000 1.191 430 S CB 0.984 64.213 63.200 0.048 0.000 1.143 430 S HN 1.239 nan 8.310 nan 0.000 0.655 431 G N 2.577 111.365 108.800 -0.021 0.000 2.176 431 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.253 431 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.253 431 G C 0.897 175.562 174.900 -0.392 0.000 0.979 431 G CA 0.484 45.566 45.100 -0.030 0.000 0.641 431 G HN 0.491 nan 8.290 nan 0.000 0.530 432 K N -0.157 119.859 120.400 -0.640 0.000 2.059 432 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 432 K C 2.515 178.984 176.600 -0.218 0.000 1.050 432 K CA 2.038 57.861 56.287 -0.773 0.000 0.927 432 K CB -0.481 31.804 32.500 -0.358 0.000 0.714 432 K HN 0.450 nan 8.250 nan 0.000 0.447 433 T N 0.777 115.260 114.554 -0.118 0.000 2.698 433 T HA -0.096 4.254 4.350 -0.000 0.000 0.260 433 T C 2.018 176.710 174.700 -0.012 0.000 1.044 433 T CA 1.745 63.825 62.100 -0.033 0.000 1.149 433 T CB -0.563 68.286 68.868 -0.031 0.000 0.864 433 T HN 0.261 nan 8.240 nan 0.000 0.419 434 T N 2.861 117.401 114.554 -0.023 0.000 2.624 434 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 434 T C 1.855 176.588 174.700 0.055 0.000 1.050 434 T CA 1.660 63.760 62.100 0.001 0.000 1.163 434 T CB -0.673 68.209 68.868 0.023 0.000 0.861 434 T HN 0.119 nan 8.240 nan 0.000 0.443 435 L N 1.206 122.487 121.223 0.097 0.000 2.027 435 L HA 0.177 4.517 4.340 -0.000 0.000 0.206 435 L C 2.669 179.645 176.870 0.178 0.000 1.074 435 L CA 1.969 56.910 54.840 0.168 0.000 0.745 435 L CB -1.212 40.979 42.059 0.220 0.000 0.898 435 L HN 0.246 nan 8.230 nan 0.000 0.433 436 A N -0.268 122.681 122.820 0.216 0.000 1.883 436 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 436 A C 2.461 180.033 177.584 -0.021 0.000 1.186 436 A CA 2.179 54.241 52.037 0.042 0.000 0.624 436 A CB -1.293 17.672 19.000 -0.058 0.000 0.822 436 A HN 0.603 nan 8.150 nan 0.000 0.444 437 A N -0.173 122.651 122.820 0.007 0.000 1.858 437 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 437 A C 2.568 180.165 177.584 0.021 0.000 1.190 437 A CA 2.414 54.452 52.037 0.002 0.000 0.617 437 A CB -1.226 17.773 19.000 -0.002 0.000 0.827 437 A HN 1.174 nan 8.150 nan 0.000 0.443 438 A N -0.406 122.438 122.820 0.039 0.000 1.908 438 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 438 A C 2.211 179.840 177.584 0.076 0.000 1.181 438 A CA 1.625 53.700 52.037 0.064 0.000 0.627 438 A CB -0.698 18.350 19.000 0.080 0.000 0.818 438 A HN 0.488 nan 8.150 nan 0.000 0.445 439 L N -1.072 120.182 121.223 0.052 0.000 2.012 439 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 439 L C 2.642 179.577 176.870 0.108 0.000 1.073 439 L CA 1.626 56.497 54.840 0.051 0.000 0.748 439 L CB -0.479 41.472 42.059 -0.180 0.000 0.891 439 L HN 0.540 nan 8.230 nan 0.000 0.431 440 L N -0.047 121.207 121.223 0.052 0.000 1.970 440 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 440 L C 2.632 179.550 176.870 0.079 0.000 1.071 440 L CA 1.936 56.815 54.840 0.064 0.000 0.751 440 L CB -0.299 41.768 42.059 0.014 0.000 0.889 440 L HN 0.306 nan 8.230 nan 0.000 0.432 441 E N -0.532 119.708 120.200 0.067 0.000 2.160 441 E HA -0.300 4.050 4.350 -0.000 0.000 0.195 441 E C 2.145 178.800 176.600 0.092 0.000 0.991 441 E CA 1.455 57.897 56.400 0.069 0.000 0.810 441 E CB -0.155 29.587 29.700 0.071 0.000 0.742 441 E HN 0.471 nan 8.360 nan 0.000 0.466 442 L N 0.430 121.729 121.223 0.125 0.000 1.976 442 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 442 L C 2.215 179.196 176.870 0.184 0.000 1.071 442 L CA 2.012 56.958 54.840 0.176 0.000 0.746 442 L CB -0.659 41.530 42.059 0.216 0.000 0.890 442 L HN 0.320 nan 8.230 nan 0.000 0.432 443 C N 0.400 119.780 119.300 0.134 0.000 2.485 443 C HA 0.554 5.014 4.460 -0.000 0.000 0.277 443 C C 1.249 176.189 174.990 -0.084 0.000 1.376 443 C CA -0.052 58.942 59.018 -0.039 0.000 1.759 443 C CB -1.736 26.101 27.740 0.161 0.000 1.970 443 C HN 0.875 nan 8.230 nan 0.000 0.509 444 G N -0.010 108.810 108.800 0.033 0.000 3.445 444 G HA2 0.441 4.401 3.960 -0.000 0.000 0.680 444 G HA3 0.441 4.401 3.960 -0.000 0.000 0.680 444 G C -0.202 174.735 174.900 0.062 0.000 0.972 444 G CA -0.137 44.977 45.100 0.023 0.000 0.798 444 G HN 1.032 nan 8.290 nan 0.000 0.461 445 G N 1.486 110.308 108.800 0.036 0.000 2.588 445 G HA2 0.813 4.773 3.960 -0.000 0.000 0.281 445 G HA3 0.813 4.773 3.960 -0.000 0.000 0.281 445 G C -1.354 173.533 174.900 -0.022 0.000 1.223 445 G CA -0.278 44.828 45.100 0.010 0.000 0.871 445 G HN 0.701 nan 8.290 nan 0.000 0.492 446 K N -0.403 119.962 120.400 -0.059 0.000 2.477 446 K HA 0.745 5.065 4.320 -0.000 0.000 0.255 446 K C -0.978 175.571 176.600 -0.084 0.000 0.952 446 K CA -0.616 55.637 56.287 -0.056 0.000 0.826 446 K CB 2.334 34.803 32.500 -0.051 0.000 1.331 446 K HN 0.851 nan 8.250 nan 0.000 0.437 447 A N 3.584 126.372 122.820 -0.053 0.000 2.260 447 A HA 0.630 4.950 4.320 -0.000 0.000 0.314 447 A C -0.353 177.213 177.584 -0.031 0.000 1.257 447 A CA -0.592 51.413 52.037 -0.053 0.000 0.871 447 A CB 0.145 19.134 19.000 -0.018 0.000 1.166 447 A HN 0.551 nan 8.150 nan 0.000 0.522 448 L N 1.996 123.184 121.223 -0.057 0.000 2.332 448 L HA 0.541 4.881 4.340 -0.000 0.000 0.269 448 L C 0.101 177.064 176.870 0.156 0.000 1.016 448 L CA -1.029 53.837 54.840 0.043 0.000 0.809 448 L CB 1.490 43.566 42.059 0.027 0.000 1.280 448 L HN 0.733 nan 8.230 nan 0.000 0.447 449 N N 0.586 119.389 118.700 0.171 0.000 2.442 449 N HA 0.243 4.983 4.740 -0.000 0.000 0.274 449 N C -0.157 175.444 175.510 0.151 0.000 1.002 449 N CA -0.340 52.803 53.050 0.155 0.000 0.910 449 N CB 2.267 40.809 38.487 0.091 0.000 1.244 449 N HN 0.462 nan 8.380 nan 0.000 0.492 450 V N 0.863 120.860 119.914 0.139 0.000 3.621 450 V HA 0.302 4.422 4.120 -0.000 0.000 0.285 450 V C 1.142 177.228 176.094 -0.012 0.000 1.346 450 V CA -0.021 62.305 62.300 0.043 0.000 1.104 450 V CB -0.177 31.612 31.823 -0.058 0.000 0.913 450 V HN 0.462 nan 8.190 nan 0.000 0.432 451 N N 1.123 119.826 118.700 0.005 0.000 2.354 451 N HA 0.149 4.889 4.740 -0.000 0.000 0.179 451 N C 0.908 176.409 175.510 -0.015 0.000 1.021 451 N CA 0.474 53.511 53.050 -0.021 0.000 0.887 451 N CB 0.067 38.548 38.487 -0.011 0.000 0.974 451 N HN 0.456 nan 8.380 nan 0.000 0.437 452 L N 1.686 122.911 121.223 0.004 0.000 2.472 452 L HA 0.053 4.393 4.340 -0.000 0.000 0.273 452 L C -1.680 175.185 176.870 -0.008 0.000 1.254 452 L CA -1.190 53.652 54.840 0.003 0.000 0.823 452 L CB -0.416 41.654 42.059 0.019 0.000 1.096 452 L HN -0.092 nan 8.230 nan 0.000 0.521 453 P HA -0.056 nan 4.420 nan 0.000 0.270 453 P C 0.109 177.401 177.300 -0.014 0.000 1.221 453 P CA -0.042 63.048 63.100 -0.018 0.000 0.788 453 P CB 0.401 32.088 31.700 -0.021 0.000 0.904 454 L N 0.338 121.550 121.223 -0.019 0.000 2.592 454 L HA 0.092 4.432 4.340 -0.000 0.000 0.227 454 L C 1.196 178.067 176.870 0.003 0.000 1.127 454 L CA 1.201 56.030 54.840 -0.017 0.000 0.884 454 L CB -0.747 41.292 42.059 -0.033 0.000 1.065 454 L HN 0.204 nan 8.230 nan 0.000 0.457 455 D N -0.238 120.161 120.400 -0.002 0.000 2.355 455 D HA 0.036 4.676 4.640 -0.000 0.000 0.218 455 D C 1.823 178.126 176.300 0.005 0.000 1.004 455 D CA 0.451 54.452 54.000 0.001 0.000 0.880 455 D CB 0.268 41.053 40.800 -0.024 0.000 0.911 455 D HN 0.059 nan 8.370 nan 0.000 0.528 456 R N -0.255 120.254 120.500 0.016 0.000 2.509 456 R HA 0.184 4.524 4.340 -0.000 0.000 0.297 456 R C 1.550 177.928 176.300 0.130 0.000 0.951 456 R CA -0.217 55.903 56.100 0.034 0.000 1.103 456 R CB -0.021 30.266 30.300 -0.022 0.000 1.283 456 R HN 0.136 nan 8.270 nan 0.000 0.534 457 L N 1.835 123.111 121.223 0.089 0.000 1.989 457 L HA -0.094 4.245 4.340 -0.000 0.000 0.211 457 L C 1.545 178.478 176.870 0.105 0.000 1.071 457 L CA 1.841 56.722 54.840 0.069 0.000 0.749 457 L CB -0.487 41.573 42.059 0.001 0.000 0.890 457 L HN 0.104 nan 8.230 nan 0.000 0.431 458 N N -1.183 117.596 118.700 0.132 0.000 2.364 458 N HA -0.183 4.557 4.740 -0.000 0.000 0.183 458 N C 1.691 177.284 175.510 0.139 0.000 1.022 458 N CA 1.291 54.414 53.050 0.122 0.000 0.883 458 N CB -0.170 38.390 38.487 0.121 0.000 0.965 458 N HN 0.338 nan 8.380 nan 0.000 0.438 459 F N 0.939 120.918 119.950 0.049 0.000 2.473 459 F HA 0.032 4.558 4.527 -0.000 0.000 0.294 459 F C 2.432 178.272 175.800 0.067 0.000 1.103 459 F CA 0.430 58.465 58.000 0.059 0.000 1.442 459 F CB 0.064 39.096 39.000 0.053 0.000 1.097 459 F HN -0.058 nan 8.300 nan 0.000 0.547 460 E N 0.619 120.963 120.200 0.240 0.000 2.051 460 E HA -0.062 4.288 4.350 -0.000 0.000 0.189 460 E C 2.044 178.747 176.600 0.172 0.000 0.979 460 E CA 1.004 57.510 56.400 0.177 0.000 0.803 460 E CB -0.388 29.402 29.700 0.150 0.000 0.761 460 E HN 0.313 nan 8.360 nan 0.000 0.451 461 L N -0.100 121.227 121.223 0.174 0.000 2.450 461 L HA -0.039 4.301 4.340 -0.000 0.000 0.224 461 L C 2.056 179.081 176.870 0.258 0.000 1.149 461 L CA 0.877 55.860 54.840 0.239 0.000 0.816 461 L CB -0.385 41.763 42.059 0.149 0.000 0.932 461 L HN 0.282 nan 8.230 nan 0.000 0.449 462 G N -1.011 107.878 108.800 0.147 0.000 2.623 462 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.214 462 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.214 462 G C 1.497 176.448 174.900 0.085 0.000 1.138 462 G CA 0.139 45.293 45.100 0.089 0.000 0.794 462 G HN 0.195 nan 8.290 nan 0.000 0.535 463 V N 1.239 121.213 119.914 0.100 0.000 2.594 463 V HA -0.011 4.108 4.120 -0.000 0.000 0.253 463 V C 2.540 178.659 176.094 0.042 0.000 1.069 463 V CA 1.423 63.762 62.300 0.064 0.000 1.082 463 V CB -0.440 31.422 31.823 0.064 0.000 0.680 463 V HN 0.393 nan 8.190 nan 0.000 0.469 464 A N 0.108 122.975 122.820 0.077 0.000 2.916 464 A HA 0.392 4.712 4.320 -0.000 0.000 0.254 464 A C 0.355 177.929 177.584 -0.017 0.000 1.544 464 A CA 0.090 52.122 52.037 -0.010 0.000 1.224 464 A CB -0.817 18.160 19.000 -0.037 0.000 1.012 464 A HN 0.475 nan 8.150 nan 0.000 0.636 465 I N 0.174 120.743 120.570 -0.001 0.000 2.377 465 I HA 0.227 4.396 4.170 -0.000 0.000 0.293 465 I C -0.154 175.947 176.117 -0.026 0.000 0.987 465 I CA -0.426 60.871 61.300 -0.005 0.000 1.185 465 I CB 1.343 39.347 38.000 0.007 0.000 1.341 465 I HN 0.319 nan 8.210 nan 0.000 0.455 466 D N 2.849 123.228 120.400 -0.034 0.000 3.077 466 D HA -0.156 4.484 4.640 -0.000 0.000 0.217 466 D C 0.122 176.404 176.300 -0.029 0.000 1.162 466 D CA 0.982 54.965 54.000 -0.029 0.000 0.943 466 D CB -0.475 40.313 40.800 -0.020 0.000 1.122 466 D HN 0.445 nan 8.370 nan 0.000 0.413 467 Q N -0.779 118.987 119.800 -0.057 0.000 2.293 467 Q HA 0.270 4.610 4.340 -0.000 0.000 0.251 467 Q C 1.055 177.025 176.000 -0.049 0.000 0.930 467 Q CA -0.382 55.392 55.803 -0.049 0.000 0.893 467 Q CB 0.628 29.309 28.738 -0.094 0.000 1.215 467 Q HN 0.131 nan 8.270 nan 0.000 0.425 468 F N 2.566 122.431 119.950 -0.141 0.000 2.039 468 F HA -0.113 4.414 4.527 -0.000 0.000 0.294 468 F C 0.547 176.226 175.800 -0.202 0.000 1.130 468 F CA 1.056 58.959 58.000 -0.161 0.000 1.189 468 F CB 0.229 39.141 39.000 -0.148 0.000 0.983 468 F HN 0.509 nan 8.300 nan 0.000 0.471 469 L N -1.395 119.730 121.223 -0.164 0.000 2.393 469 L HA 0.745 5.084 4.340 -0.000 0.000 0.260 469 L C -1.389 175.347 176.870 -0.222 0.000 1.002 469 L CA -1.086 53.574 54.840 -0.299 0.000 0.818 469 L CB 1.615 43.547 42.059 -0.212 0.000 1.369 469 L HN -0.214 nan 8.230 nan 0.000 0.412 470 V N 1.931 121.662 119.914 -0.305 0.000 2.864 470 V HA 0.820 4.940 4.120 -0.000 0.000 0.314 470 V C -1.061 174.868 176.094 -0.275 0.000 1.073 470 V CA -0.486 61.630 62.300 -0.307 0.000 0.956 470 V CB 2.503 34.051 31.823 -0.458 0.000 1.023 470 V HN 0.708 nan 8.190 nan 0.000 0.435 471 V N 5.403 125.150 119.914 -0.278 0.000 2.482 471 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 471 V C -0.998 174.982 176.094 -0.189 0.000 1.026 471 V CA -0.497 61.691 62.300 -0.186 0.000 0.856 471 V CB 1.582 33.339 31.823 -0.110 0.000 1.001 471 V HN 0.702 nan 8.190 nan 0.000 0.424 472 F N 3.182 123.212 119.950 0.134 0.000 2.405 472 F HA 0.382 4.909 4.527 -0.000 0.000 0.358 472 F C 0.901 176.740 175.800 0.065 0.000 1.151 472 F CA -0.265 57.804 58.000 0.114 0.000 1.161 472 F CB 0.524 39.612 39.000 0.146 0.000 1.245 472 F HN 0.380 nan 8.300 nan 0.000 0.545 473 E N 3.414 123.721 120.200 0.179 0.000 2.229 473 E HA 0.013 4.363 4.350 -0.000 0.000 0.283 473 E C -0.123 176.542 176.600 0.109 0.000 1.030 473 E CA -0.016 56.449 56.400 0.107 0.000 0.836 473 E CB 0.589 30.323 29.700 0.056 0.000 1.068 473 E HN 0.505 nan 8.360 nan 0.000 0.401 474 D N 2.605 123.062 120.400 0.095 0.000 3.038 474 D HA -0.166 4.474 4.640 -0.000 0.000 0.229 474 D C -0.907 175.447 176.300 0.089 0.000 1.182 474 D CA 0.345 54.401 54.000 0.094 0.000 0.852 474 D CB -0.607 40.238 40.800 0.074 0.000 0.932 474 D HN 0.058 nan 8.370 nan 0.000 0.406 475 V N 2.323 122.289 119.914 0.086 0.000 2.686 475 V HA 0.168 4.288 4.120 -0.000 0.000 0.295 475 V C 1.116 177.159 176.094 -0.084 0.000 1.055 475 V CA -0.035 62.274 62.300 0.014 0.000 1.050 475 V CB 1.494 33.321 31.823 0.006 0.000 0.984 475 V HN 0.179 nan 8.190 nan 0.000 0.482 476 K N 1.950 122.223 120.400 -0.212 0.000 2.130 476 K HA 0.658 4.978 4.320 -0.000 0.000 0.268 476 K C 0.237 176.384 176.600 -0.755 0.000 0.983 476 K CA 0.049 56.008 56.287 -0.546 0.000 0.893 476 K CB 1.528 33.848 32.500 -0.300 0.000 1.066 476 K HN 0.942 nan 8.250 nan 0.000 0.450 477 G N -0.413 107.467 108.800 -1.534 0.000 2.685 477 G HA2 0.280 4.240 3.960 -0.000 0.000 0.298 477 G HA3 0.280 4.240 3.960 -0.000 0.000 0.298 477 G C 0.518 175.208 174.900 -0.350 0.000 1.277 477 G CA -0.414 44.253 45.100 -0.722 0.000 0.986 477 G HN 0.637 nan 8.290 nan 0.000 0.487 478 T N -2.200 112.308 114.554 -0.076 0.000 2.898 478 T HA 0.213 4.563 4.350 -0.000 0.000 0.241 478 T C 1.608 176.374 174.700 0.110 0.000 1.024 478 T CA 0.838 62.948 62.100 0.017 0.000 1.174 478 T CB -0.640 68.225 68.868 -0.005 0.000 0.873 478 T HN 0.928 nan 8.240 nan 0.000 0.422 479 G N 0.652 109.516 108.800 0.105 0.000 2.307 479 G HA2 0.434 4.394 3.960 -0.000 0.000 0.271 479 G HA3 0.434 4.394 3.960 -0.000 0.000 0.271 479 G C 0.494 175.480 174.900 0.144 0.000 1.191 479 G CA -0.080 45.082 45.100 0.103 0.000 1.024 479 G HN 1.325 nan 8.290 nan 0.000 0.441 480 G N 2.794 111.654 108.800 0.099 0.000 2.599 480 G HA2 0.074 4.034 3.960 -0.000 0.000 0.235 480 G HA3 0.074 4.034 3.960 -0.000 0.000 0.235 480 G C 0.220 175.133 174.900 0.021 0.000 3.235 480 G CA -0.067 45.060 45.100 0.044 0.000 0.824 480 G HN 0.553 nan 8.290 nan 0.000 0.510 481 E N 0.033 120.245 120.200 0.021 0.000 2.431 481 E HA 0.013 4.363 4.350 -0.000 0.000 0.200 481 E C 2.230 178.827 176.600 -0.005 0.000 0.995 481 E CA 0.792 57.200 56.400 0.015 0.000 0.915 481 E CB 0.045 29.759 29.700 0.024 0.000 0.930 481 E HN 0.716 nan 8.360 nan 0.000 0.496 482 S N 1.402 117.097 115.700 -0.009 0.000 2.423 482 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 482 S C 1.974 176.558 174.600 -0.027 0.000 1.014 482 S CA 0.691 58.882 58.200 -0.014 0.000 0.965 482 S CB -0.175 63.019 63.200 -0.011 0.000 0.785 482 S HN 0.025 nan 8.310 nan 0.000 0.495 483 R N 1.403 121.875 120.500 -0.046 0.000 2.356 483 R HA 0.150 4.490 4.340 -0.000 0.000 0.234 483 R C -0.577 175.683 176.300 -0.067 0.000 0.929 483 R CA 0.360 56.420 56.100 -0.067 0.000 1.084 483 R CB -0.513 29.722 30.300 -0.108 0.000 1.105 483 R HN 0.324 nan 8.270 nan 0.000 0.515 484 D N 0.496 120.870 120.400 -0.042 0.000 2.697 484 D HA -0.230 4.410 4.640 -0.000 0.000 0.238 484 D C -0.946 175.334 176.300 -0.034 0.000 1.152 484 D CA 0.898 54.882 54.000 -0.027 0.000 0.666 484 D CB -1.113 39.673 40.800 -0.022 0.000 1.037 484 D HN 0.318 nan 8.370 nan 0.000 0.423 485 L N 0.209 121.407 121.223 -0.041 0.000 2.325 485 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 485 L C -2.024 174.917 176.870 0.119 0.000 1.004 485 L CA -1.784 53.037 54.840 -0.032 0.000 0.823 485 L CB 1.715 43.591 42.059 -0.305 0.000 1.236 485 L HN -0.322 nan 8.230 nan 0.000 0.415 486 P HA 0.062 nan 4.420 nan 0.000 0.266 486 P C -0.526 176.890 177.300 0.194 0.000 1.195 486 P CA 0.077 63.260 63.100 0.138 0.000 0.768 486 P CB 0.689 32.450 31.700 0.102 0.000 0.838 487 S N 0.726 116.489 115.700 0.105 0.000 2.603 487 S HA 0.638 5.108 4.470 -0.000 0.000 0.268 487 S C 0.498 175.079 174.600 -0.031 0.000 1.317 487 S CA 0.206 58.435 58.200 0.049 0.000 1.012 487 S CB 0.700 63.917 63.200 0.029 0.000 0.926 487 S HN 0.685 nan 8.310 nan 0.000 0.539 488 G N 0.136 108.867 108.800 -0.115 0.000 2.660 488 G HA2 0.430 4.390 3.960 -0.000 0.000 0.290 488 G HA3 0.430 4.390 3.960 -0.000 0.000 0.290 488 G C -0.621 174.196 174.900 -0.138 0.000 1.432 488 G CA -0.447 44.575 45.100 -0.130 0.000 0.807 488 G HN 0.460 nan 8.290 nan 0.000 0.485 489 Q N 0.080 119.814 119.800 -0.110 0.000 2.356 489 Q HA 0.129 4.468 4.340 -0.000 0.000 0.205 489 Q C 2.253 178.177 176.000 -0.126 0.000 0.901 489 Q CA 0.701 56.441 55.803 -0.105 0.000 0.938 489 Q CB 0.801 29.493 28.738 -0.078 0.000 1.081 489 Q HN 0.738 nan 8.270 nan 0.000 0.517 490 G N 2.082 110.798 108.800 -0.140 0.000 2.553 490 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 490 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 490 G C 1.422 176.217 174.900 -0.174 0.000 1.195 490 G CA 0.635 45.647 45.100 -0.146 0.000 0.779 490 G HN 0.258 nan 8.290 nan 0.000 0.577 491 I N 1.404 121.867 120.570 -0.179 0.000 2.163 491 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 491 I C 2.474 178.508 176.117 -0.139 0.000 1.085 491 I CA 1.054 62.267 61.300 -0.145 0.000 1.347 491 I CB -1.187 36.740 38.000 -0.122 0.000 1.044 491 I HN 0.195 nan 8.210 nan 0.000 0.408 492 N N 1.096 119.720 118.700 -0.127 0.000 2.205 492 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 492 N C 1.543 176.971 175.510 -0.137 0.000 1.015 492 N CA 1.038 54.020 53.050 -0.112 0.000 0.862 492 N CB -0.139 38.293 38.487 -0.092 0.000 0.986 492 N HN 0.411 nan 8.380 nan 0.000 0.429 493 N N 1.171 119.775 118.700 -0.160 0.000 2.106 493 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 493 N C 2.001 177.354 175.510 -0.262 0.000 1.029 493 N CA 0.543 53.477 53.050 -0.192 0.000 0.848 493 N CB -0.422 37.954 38.487 -0.185 0.000 1.007 493 N HN 0.264 nan 8.380 nan 0.000 0.423 494 L N 1.123 122.162 121.223 -0.306 0.000 2.042 494 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 494 L C 2.188 178.874 176.870 -0.306 0.000 1.076 494 L CA 1.262 55.863 54.840 -0.398 0.000 0.749 494 L CB -0.480 41.337 42.059 -0.403 0.000 0.893 494 L HN 0.222 nan 8.230 nan 0.000 0.432 495 D N 0.067 120.335 120.400 -0.219 0.000 2.178 495 D HA -0.198 4.442 4.640 -0.000 0.000 0.201 495 D C 1.708 177.909 176.300 -0.164 0.000 0.980 495 D CA 1.079 54.975 54.000 -0.173 0.000 0.842 495 D CB 0.060 40.788 40.800 -0.119 0.000 0.948 495 D HN 0.343 nan 8.370 nan 0.000 0.472 496 N N 0.273 118.868 118.700 -0.175 0.000 2.270 496 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 496 N C 1.444 176.842 175.510 -0.188 0.000 1.016 496 N CA 0.302 53.257 53.050 -0.158 0.000 0.870 496 N CB -0.062 38.332 38.487 -0.155 0.000 0.979 496 N HN 0.344 nan 8.380 nan 0.000 0.431 497 L N 2.200 123.253 121.223 -0.283 0.000 2.715 497 L HA 0.157 4.497 4.340 -0.000 0.000 0.238 497 L C 1.872 178.639 176.870 -0.171 0.000 1.212 497 L CA -0.130 54.496 54.840 -0.357 0.000 1.017 497 L CB -0.183 41.493 42.059 -0.639 0.000 1.269 497 L HN 0.138 nan 8.230 nan 0.000 0.452 498 R N -0.741 119.678 120.500 -0.134 0.000 2.170 498 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 498 R C 1.536 177.821 176.300 -0.025 0.000 1.145 498 R CA 1.687 57.724 56.100 -0.106 0.000 0.984 498 R CB -0.527 29.715 30.300 -0.097 0.000 0.869 498 R HN 0.231 nan 8.270 nan 0.000 0.455 499 D N 0.723 121.146 120.400 0.039 0.000 2.097 499 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 499 D C 1.567 177.916 176.300 0.082 0.000 0.989 499 D CA 1.294 55.333 54.000 0.066 0.000 0.827 499 D CB -0.185 40.676 40.800 0.103 0.000 0.966 499 D HN 0.307 nan 8.370 nan 0.000 0.456 500 Y N 0.621 120.831 120.300 -0.149 0.000 2.181 500 Y HA -0.035 4.515 4.550 -0.000 0.000 0.288 500 Y C 2.538 178.472 175.900 0.057 0.000 1.146 500 Y CA 0.747 58.745 58.100 -0.170 0.000 1.164 500 Y CB -0.661 37.421 38.460 -0.630 0.000 0.982 500 Y HN 0.030 nan 8.280 nan 0.000 0.515 501 L N -0.627 120.667 121.223 0.117 0.000 2.027 501 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 501 L C 2.109 179.041 176.870 0.104 0.000 1.074 501 L CA 1.395 56.248 54.840 0.022 0.000 0.745 501 L CB -0.626 41.264 42.059 -0.282 0.000 0.898 501 L HN 0.180 nan 8.230 nan 0.000 0.433 502 D N 0.452 120.881 120.400 0.047 0.000 2.149 502 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 502 D C 1.662 178.015 176.300 0.088 0.000 1.001 502 D CA 1.783 55.814 54.000 0.052 0.000 0.849 502 D CB -0.158 40.653 40.800 0.019 0.000 0.939 502 D HN 0.492 nan 8.370 nan 0.000 0.449 503 G N -0.056 108.807 108.800 0.105 0.000 2.155 503 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.257 503 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.257 503 G C 1.225 176.150 174.900 0.041 0.000 0.983 503 G CA 0.984 46.141 45.100 0.095 0.000 0.676 503 G HN 0.361 nan 8.290 nan 0.000 0.528 504 S N -1.599 114.115 115.700 0.024 0.000 2.371 504 S HA 0.295 4.765 4.470 -0.000 0.000 0.221 504 S C 1.093 175.689 174.600 -0.007 0.000 1.036 504 S CA 1.227 59.431 58.200 0.007 0.000 0.965 504 S CB 0.229 63.432 63.200 0.005 0.000 0.845 504 S HN 0.635 nan 8.310 nan 0.000 0.475 505 V N 3.114 123.017 119.914 -0.018 0.000 2.448 505 V HA 0.332 4.452 4.120 -0.000 0.000 0.295 505 V C -0.488 175.571 176.094 -0.057 0.000 1.025 505 V CA -1.187 61.093 62.300 -0.033 0.000 0.859 505 V CB 1.588 33.390 31.823 -0.035 0.000 0.988 505 V HN 0.221 nan 8.190 nan 0.000 0.431 506 K N 3.061 123.429 120.400 -0.053 0.000 2.543 506 K HA 0.141 4.461 4.320 -0.000 0.000 0.279 506 K C -0.000 176.523 176.600 -0.127 0.000 1.001 506 K CA 0.066 56.310 56.287 -0.071 0.000 1.088 506 K CB 0.328 32.797 32.500 -0.052 0.000 0.863 506 K HN 0.662 nan 8.250 nan 0.000 0.488 507 V N -0.119 119.672 119.914 -0.204 0.000 2.834 507 V HA 0.310 4.430 4.120 -0.000 0.000 0.313 507 V C -0.353 175.608 176.094 -0.222 0.000 1.060 507 V CA -1.234 60.852 62.300 -0.356 0.000 0.989 507 V CB 1.551 32.811 31.823 -0.938 0.000 1.041 507 V HN 0.669 nan 8.190 nan 0.000 0.459 508 N N 2.950 121.550 118.700 -0.167 0.000 2.426 508 N HA 0.665 5.405 4.740 -0.000 0.000 0.257 508 N C -0.985 174.513 175.510 -0.021 0.000 1.002 508 N CA -0.395 52.614 53.050 -0.069 0.000 0.942 508 N CB 1.209 39.672 38.487 -0.039 0.000 1.112 508 N HN 0.685 nan 8.380 nan 0.000 0.499 509 L N 1.441 122.662 121.223 -0.002 0.000 2.329 509 L HA 0.459 4.799 4.340 -0.000 0.000 0.279 509 L C 0.584 177.440 176.870 -0.024 0.000 1.014 509 L CA -0.920 53.942 54.840 0.037 0.000 0.814 509 L CB 1.366 43.480 42.059 0.091 0.000 1.257 509 L HN 0.639 nan 8.230 nan 0.000 0.424 510 E N 2.911 123.068 120.200 -0.072 0.000 2.446 510 E HA 0.677 5.027 4.350 -0.000 0.000 0.251 510 E C -0.969 175.483 176.600 -0.246 0.000 1.087 510 E CA -1.090 55.207 56.400 -0.172 0.000 0.937 510 E CB 2.330 31.883 29.700 -0.244 0.000 1.254 510 E HN 0.448 nan 8.360 nan 0.000 0.479 511 K N 0.454 120.650 120.400 -0.341 0.000 2.592 511 K HA 0.083 4.403 4.320 -0.000 0.000 0.259 511 K C -1.600 174.831 176.600 -0.283 0.000 0.937 511 K CA -0.555 55.547 56.287 -0.309 0.000 0.874 511 K CB 1.190 33.608 32.500 -0.136 0.000 1.339 511 K HN 0.659 nan 8.250 nan 0.000 0.425 512 K N 4.870 125.174 120.400 -0.160 0.000 3.653 512 K HA -0.181 4.139 4.320 -0.000 0.000 0.275 512 K C -0.324 176.155 176.600 -0.202 0.000 0.962 512 K CA 1.389 57.715 56.287 0.065 0.000 0.773 512 K CB -1.607 30.856 32.500 -0.062 0.000 1.463 512 K HN 0.974 nan 8.250 nan 0.000 0.450 513 H N -1.448 117.693 119.070 0.117 0.000 2.355 513 H HA -0.222 4.334 4.556 -0.000 0.000 0.324 513 H C -0.705 174.635 175.328 0.020 0.000 1.015 513 H CA 1.497 57.649 56.048 0.173 0.000 1.101 513 H CB -1.563 28.383 29.762 0.307 0.000 1.555 513 H HN 0.460 nan 8.280 nan 0.000 0.386 514 L N 0.429 121.525 121.223 -0.211 0.000 2.491 514 L HA 0.485 4.824 4.340 -0.000 0.000 0.254 514 L C -0.757 176.028 176.870 -0.141 0.000 1.048 514 L CA -1.068 53.666 54.840 -0.176 0.000 0.855 514 L CB 2.100 44.025 42.059 -0.223 0.000 1.466 514 L HN 0.125 nan 8.230 nan 0.000 0.409 515 N N 1.342 119.985 118.700 -0.094 0.000 2.469 515 N HA 0.318 5.058 4.740 -0.000 0.000 0.253 515 N C -0.209 175.260 175.510 -0.068 0.000 0.970 515 N CA -0.609 52.397 53.050 -0.074 0.000 0.940 515 N CB 1.537 39.996 38.487 -0.046 0.000 1.128 515 N HN 0.381 nan 8.380 nan 0.000 0.503 516 K N 1.617 121.976 120.400 -0.069 0.000 2.159 516 K HA 0.273 4.593 4.320 -0.000 0.000 0.210 516 K C 0.327 176.904 176.600 -0.037 0.000 1.026 516 K CA 0.681 56.936 56.287 -0.054 0.000 0.959 516 K CB 0.290 32.757 32.500 -0.056 0.000 0.890 516 K HN 0.461 nan 8.250 nan 0.000 0.459 517 R N -0.293 120.188 120.500 -0.032 0.000 2.664 517 R HA 0.204 4.544 4.340 -0.000 0.000 0.266 517 R C -1.452 174.833 176.300 -0.026 0.000 1.046 517 R CA -0.129 55.955 56.100 -0.026 0.000 0.885 517 R CB 1.613 31.900 30.300 -0.021 0.000 1.254 517 R HN -0.082 nan 8.270 nan 0.000 0.465 518 T N 3.815 118.351 114.554 -0.030 0.000 3.281 518 T HA 0.185 4.535 4.350 -0.000 0.000 0.359 518 T C -0.401 174.276 174.700 -0.037 0.000 1.459 518 T CA -0.413 61.663 62.100 -0.040 0.000 1.114 518 T CB 0.415 69.260 68.868 -0.039 0.000 1.162 518 T HN 0.477 nan 8.240 nan 0.000 0.665 519 Q N 1.565 121.345 119.800 -0.032 0.000 2.385 519 Q HA 0.740 5.079 4.340 -0.000 0.000 0.262 519 Q C -0.875 175.111 176.000 -0.023 0.000 1.050 519 Q CA -1.217 54.571 55.803 -0.024 0.000 0.903 519 Q CB 0.876 29.605 28.738 -0.015 0.000 1.325 519 Q HN 0.277 nan 8.270 nan 0.000 0.485 520 I N 1.121 121.682 120.570 -0.015 0.000 2.395 520 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 520 I C -0.287 175.862 176.117 0.054 0.000 1.023 520 I CA -0.263 61.040 61.300 0.004 0.000 1.350 520 I CB 0.030 38.023 38.000 -0.011 0.000 1.409 520 I HN 0.469 nan 8.210 nan 0.000 0.507 521 F N 8.313 128.221 119.950 -0.071 0.000 2.538 521 F HA 0.292 4.819 4.527 -0.000 0.000 0.371 521 F C -1.914 173.906 175.800 0.034 0.000 1.087 521 F CA -2.072 55.928 58.000 0.001 0.000 1.250 521 F CB 0.064 39.104 39.000 0.067 0.000 1.110 521 F HN 0.363 nan 8.300 nan 0.000 0.570 522 P HA 0.092 nan 4.420 nan 0.000 0.267 522 P C -2.483 174.602 177.300 -0.359 0.000 1.200 522 P CA -0.657 62.165 63.100 -0.464 0.000 0.772 522 P CB 0.138 31.510 31.700 -0.546 0.000 0.855 523 P HA 0.386 nan 4.420 nan 0.000 0.279 523 P C -0.137 176.661 177.300 -0.836 0.000 1.282 523 P CA 0.084 62.855 63.100 -0.549 0.000 0.788 523 P CB 1.011 32.430 31.700 -0.469 0.000 1.139 524 G N -1.167 106.805 108.800 -1.380 0.000 2.335 524 G HA2 0.411 4.371 3.960 -0.000 0.000 0.291 524 G HA3 0.411 4.371 3.960 -0.000 0.000 0.291 524 G C -1.484 173.208 174.900 -0.347 0.000 1.261 524 G CA -0.611 44.075 45.100 -0.690 0.000 0.871 524 G HN 0.391 nan 8.290 nan 0.000 0.491 525 I N -0.340 120.193 120.570 -0.062 0.000 2.947 525 I HA 0.755 4.925 4.170 -0.000 0.000 0.314 525 I C -0.297 175.980 176.117 0.267 0.000 1.028 525 I CA -1.155 60.123 61.300 -0.036 0.000 1.077 525 I CB 1.421 39.138 38.000 -0.470 0.000 1.274 525 I HN 0.272 nan 8.210 nan 0.000 0.485 526 V N 1.622 121.660 119.914 0.207 0.000 2.568 526 V HA 0.183 4.303 4.120 -0.000 0.000 0.276 526 V C -0.011 176.153 176.094 0.116 0.000 1.002 526 V CA -0.541 61.959 62.300 0.332 0.000 0.879 526 V CB 1.620 33.773 31.823 0.549 0.000 1.040 526 V HN 0.984 nan 8.190 nan 0.000 0.457 527 T N 3.023 117.629 114.554 0.086 0.000 2.907 527 T HA 0.935 5.285 4.350 -0.000 0.000 0.284 527 T C -0.478 174.292 174.700 0.117 0.000 1.004 527 T CA -0.538 61.617 62.100 0.091 0.000 1.063 527 T CB 1.825 70.729 68.868 0.060 0.000 0.992 527 T HN 0.907 nan 8.240 nan 0.000 0.483 528 M N 0.365 120.040 119.600 0.125 0.000 2.660 528 M HA 0.524 5.004 4.480 -0.000 0.000 0.281 528 M C -1.452 174.951 176.300 0.172 0.000 1.131 528 M CA -1.048 54.352 55.300 0.165 0.000 0.858 528 M CB 0.959 33.664 32.600 0.174 0.000 1.732 528 M HN 0.364 nan 8.290 nan 0.000 0.516 529 N N 0.790 119.626 118.700 0.228 0.000 2.285 529 N HA 0.163 4.903 4.740 -0.000 0.000 0.262 529 N C -0.649 174.862 175.510 0.001 0.000 1.299 529 N CA -0.259 52.819 53.050 0.046 0.000 0.930 529 N CB 0.321 38.735 38.487 -0.121 0.000 1.157 529 N HN 0.801 nan 8.380 nan 0.000 0.532 530 E N 0.139 120.252 120.200 -0.146 0.000 2.614 530 E HA 0.007 4.357 4.350 -0.000 0.000 0.321 530 E C -0.617 175.892 176.600 -0.152 0.000 1.354 530 E CA 0.143 56.480 56.400 -0.105 0.000 1.469 530 E CB -0.346 29.298 29.700 -0.094 0.000 1.197 530 E HN 0.362 nan 8.360 nan 0.000 0.497 531 Y N -0.410 119.900 120.300 0.017 0.000 2.408 531 Y HA 0.162 4.712 4.550 -0.000 0.000 0.324 531 Y C 1.060 176.972 175.900 0.019 0.000 1.302 531 Y CA -0.718 57.392 58.100 0.016 0.000 1.384 531 Y CB 0.991 39.461 38.460 0.017 0.000 1.367 531 Y HN 0.012 nan 8.280 nan 0.000 0.525 532 S N 0.297 116.125 115.700 0.214 0.000 2.584 532 S HA 0.530 5.000 4.470 -0.000 0.000 0.273 532 S C -1.108 173.559 174.600 0.111 0.000 1.311 532 S CA -0.561 57.712 58.200 0.121 0.000 1.034 532 S CB 0.129 63.382 63.200 0.088 0.000 0.939 532 S HN 0.383 nan 8.310 nan 0.000 0.513 533 V N 6.453 126.424 119.914 0.094 0.000 2.525 533 V HA 0.397 4.517 4.120 -0.000 0.000 0.299 533 V C -2.208 173.933 176.094 0.079 0.000 1.034 533 V CA -1.653 60.708 62.300 0.101 0.000 0.863 533 V CB 1.159 33.072 31.823 0.149 0.000 0.999 533 V HN 0.799 nan 8.190 nan 0.000 0.423 534 P HA 0.100 nan 4.420 nan 0.000 0.269 534 P C 0.716 178.040 177.300 0.039 0.000 1.211 534 P CA -0.331 62.787 63.100 0.030 0.000 0.781 534 P CB 0.643 32.345 31.700 0.003 0.000 0.877 535 K N -0.479 119.937 120.400 0.026 0.000 2.097 535 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 535 K C 1.418 178.026 176.600 0.013 0.000 1.050 535 K CA 1.906 58.209 56.287 0.028 0.000 0.938 535 K CB -1.345 31.167 32.500 0.019 0.000 0.718 535 K HN 0.442 nan 8.250 nan 0.000 0.442 536 T N 0.010 114.559 114.554 -0.008 0.000 2.821 536 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 536 T C 1.776 176.439 174.700 -0.062 0.000 1.046 536 T CA 0.976 63.057 62.100 -0.031 0.000 1.139 536 T CB -0.277 68.567 68.868 -0.040 0.000 0.871 536 T HN 0.166 nan 8.240 nan 0.000 0.454 537 L N 0.983 122.169 121.223 -0.061 0.000 2.068 537 L HA 0.152 4.491 4.340 -0.000 0.000 0.204 537 L C 2.737 179.525 176.870 -0.137 0.000 1.076 537 L CA 1.689 56.446 54.840 -0.138 0.000 0.753 537 L CB -1.020 40.986 42.059 -0.087 0.000 0.910 537 L HN 0.157 nan 8.230 nan 0.000 0.439 538 Q N 0.212 120.061 119.800 0.082 0.000 2.096 538 Q HA -0.249 4.091 4.340 -0.000 0.000 0.208 538 Q C 2.125 178.225 176.000 0.166 0.000 0.993 538 Q CA 2.504 58.468 55.803 0.269 0.000 0.862 538 Q CB -0.617 28.235 28.738 0.190 0.000 0.915 538 Q HN 0.607 nan 8.270 nan 0.000 0.416 539 A N 0.116 122.966 122.820 0.051 0.000 2.032 539 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 539 A C 1.874 179.461 177.584 0.005 0.000 1.165 539 A CA 1.585 53.642 52.037 0.035 0.000 0.645 539 A CB -0.485 18.521 19.000 0.009 0.000 0.807 539 A HN 0.273 nan 8.150 nan 0.000 0.453 540 R N -1.112 119.314 120.500 -0.124 0.000 2.235 540 R HA 0.080 4.420 4.340 -0.000 0.000 0.213 540 R C -0.412 175.825 176.300 -0.104 0.000 1.059 540 R CA 0.153 56.139 56.100 -0.190 0.000 0.997 540 R CB -0.673 29.393 30.300 -0.391 0.000 0.884 540 R HN 0.576 nan 8.270 nan 0.000 0.462 541 F N -0.156 119.877 119.950 0.138 0.000 2.421 541 F HA 0.081 4.608 4.527 -0.000 0.000 0.358 541 F C 1.634 177.527 175.800 0.156 0.000 1.115 541 F CA -0.446 57.672 58.000 0.196 0.000 1.160 541 F CB 1.408 40.506 39.000 0.163 0.000 1.123 541 F HN -0.298 nan 8.300 nan 0.000 0.508 542 V N 3.831 123.980 119.914 0.391 0.000 3.129 542 V HA 0.063 4.183 4.120 -0.000 0.000 0.259 542 V C 0.401 176.548 176.094 0.088 0.000 1.116 542 V CA 1.322 63.765 62.300 0.238 0.000 1.127 542 V CB -0.392 31.604 31.823 0.288 0.000 0.742 542 V HN 0.714 nan 8.190 nan 0.000 0.474 543 K N 0.467 120.871 120.400 0.007 0.000 2.542 543 K HA 0.405 4.725 4.320 -0.000 0.000 0.259 543 K C -1.264 175.217 176.600 -0.198 0.000 0.932 543 K CA -0.585 55.514 56.287 -0.314 0.000 0.820 543 K CB 1.982 33.849 32.500 -1.056 0.000 1.345 543 K HN 0.248 nan 8.250 nan 0.000 0.432 544 Q N 5.046 124.743 119.800 -0.173 0.000 2.310 544 Q HA 0.452 4.792 4.340 -0.000 0.000 0.270 544 Q C -1.487 174.454 176.000 -0.098 0.000 1.025 544 Q CA -0.649 55.102 55.803 -0.088 0.000 0.772 544 Q CB 1.327 30.024 28.738 -0.069 0.000 1.253 544 Q HN 0.572 nan 8.270 nan 0.000 0.450 545 I N 3.537 124.102 120.570 -0.010 0.000 2.362 545 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 545 I C -0.752 175.329 176.117 -0.060 0.000 0.994 545 I CA -0.822 60.398 61.300 -0.133 0.000 1.158 545 I CB 1.626 39.474 38.000 -0.253 0.000 1.315 545 I HN 0.547 nan 8.210 nan 0.000 0.451 546 D N 7.018 127.334 120.400 -0.140 0.000 2.317 546 D HA 0.321 4.961 4.640 -0.000 0.000 0.234 546 D C -0.552 175.678 176.300 -0.116 0.000 1.112 546 D CA -0.014 53.962 54.000 -0.040 0.000 0.840 546 D CB 1.287 42.057 40.800 -0.051 0.000 1.078 546 D HN 0.097 nan 8.370 nan 0.000 0.486 547 F N 1.969 121.851 119.950 -0.114 0.000 2.379 547 F HA 0.451 4.978 4.527 -0.000 0.000 0.332 547 F C 0.704 176.451 175.800 -0.087 0.000 1.096 547 F CA -0.490 57.436 58.000 -0.122 0.000 1.105 547 F CB 1.000 39.923 39.000 -0.128 0.000 1.189 547 F HN -0.017 nan 8.300 nan 0.000 0.515 548 R N 1.239 121.782 120.500 0.072 0.000 2.651 548 R HA 0.460 4.800 4.340 -0.000 0.000 0.278 548 R C -2.954 173.345 176.300 -0.002 0.000 1.010 548 R CA -2.185 53.927 56.100 0.021 0.000 0.896 548 R CB 0.639 30.929 30.300 -0.017 0.000 1.211 548 R HN 0.226 nan 8.270 nan 0.000 0.456 549 P HA 0.073 nan 4.420 nan 0.000 0.267 549 P C -1.016 176.233 177.300 -0.085 0.000 1.209 549 P CA -0.009 63.062 63.100 -0.047 0.000 0.763 549 P CB 0.558 32.235 31.700 -0.037 0.000 0.816 550 K N 3.282 123.578 120.400 -0.173 0.000 2.483 550 K HA 0.172 4.492 4.320 -0.000 0.000 0.256 550 K C 0.246 176.650 176.600 -0.326 0.000 0.961 550 K CA -0.650 55.478 56.287 -0.265 0.000 0.873 550 K CB 1.864 34.054 32.500 -0.517 0.000 1.107 550 K HN 0.322 nan 8.250 nan 0.000 0.432 551 D N 1.958 122.283 120.400 -0.125 0.000 2.177 551 D HA -0.257 4.383 4.640 -0.000 0.000 0.189 551 D C 1.820 178.068 176.300 -0.087 0.000 1.002 551 D CA 2.212 56.153 54.000 -0.099 0.000 0.845 551 D CB -0.253 40.627 40.800 0.134 0.000 0.960 551 D HN 0.707 nan 8.370 nan 0.000 0.447 552 Y N 0.544 120.857 120.300 0.021 0.000 2.151 552 Y HA -0.141 4.409 4.550 -0.000 0.000 0.284 552 Y C 2.510 178.411 175.900 0.001 0.000 1.166 552 Y CA 0.718 58.845 58.100 0.044 0.000 1.163 552 Y CB -1.012 37.444 38.460 -0.006 0.000 0.974 552 Y HN -0.063 nan 8.280 nan 0.000 0.511 553 L N 0.606 121.447 121.223 -0.635 0.000 2.079 553 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 553 L C 2.868 179.755 176.870 0.028 0.000 1.081 553 L CA 2.030 56.628 54.840 -0.403 0.000 0.752 553 L CB -0.523 41.130 42.059 -0.676 0.000 0.896 553 L HN 0.301 nan 8.230 nan 0.000 0.433 554 K N -0.881 119.449 120.400 -0.118 0.000 2.031 554 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 554 K C 2.206 178.758 176.600 -0.080 0.000 1.049 554 K CA 1.054 57.278 56.287 -0.104 0.000 0.939 554 K CB -0.036 32.310 32.500 -0.257 0.000 0.717 554 K HN 0.331 nan 8.250 nan 0.000 0.438 555 H N 0.089 119.185 119.070 0.043 0.000 2.489 555 H HA -0.133 4.423 4.556 -0.000 0.000 0.293 555 H C 2.360 177.721 175.328 0.055 0.000 1.066 555 H CA 1.147 57.220 56.048 0.043 0.000 1.305 555 H CB -0.600 29.189 29.762 0.045 0.000 1.386 555 H HN 0.380 nan 8.280 nan 0.000 0.551 556 C N 0.659 120.071 119.300 0.187 0.000 2.453 556 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 556 C C 2.816 177.867 174.990 0.102 0.000 1.262 556 C CA 0.312 59.432 59.018 0.170 0.000 1.718 556 C CB -1.313 26.575 27.740 0.246 0.000 2.031 556 C HN 0.427 nan 8.230 nan 0.000 0.480 557 L N 0.481 121.747 121.223 0.073 0.000 2.093 557 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 557 L C 2.734 179.564 176.870 -0.068 0.000 1.085 557 L CA 1.710 56.491 54.840 -0.097 0.000 0.755 557 L CB -0.836 41.123 42.059 -0.168 0.000 0.904 557 L HN 0.450 nan 8.230 nan 0.000 0.435 558 E N 0.275 120.477 120.200 0.004 0.000 2.097 558 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 558 E C 1.952 178.570 176.600 0.030 0.000 1.000 558 E CA 1.204 57.618 56.400 0.024 0.000 0.804 558 E CB 0.025 29.774 29.700 0.082 0.000 0.740 558 E HN 0.498 nan 8.360 nan 0.000 0.454 559 R N -0.412 120.117 120.500 0.048 0.000 2.334 559 R HA 0.175 4.515 4.340 -0.000 0.000 0.216 559 R C 0.466 176.817 176.300 0.085 0.000 0.905 559 R CA 0.107 56.245 56.100 0.064 0.000 1.064 559 R CB 0.729 31.071 30.300 0.070 0.000 1.046 559 R HN -0.144 nan 8.270 nan 0.000 0.508 560 S N 1.041 116.747 115.700 0.010 0.000 2.422 560 S HA 0.138 4.608 4.470 -0.000 0.000 0.226 560 S C 0.150 174.557 174.600 -0.321 0.000 1.242 560 S CA -0.350 57.794 58.200 -0.093 0.000 1.231 560 S CB 0.879 63.936 63.200 -0.238 0.000 1.067 560 S HN 0.152 nan 8.310 nan 0.000 0.462 561 E N 1.579 121.737 120.200 -0.071 0.000 2.068 561 E HA -0.244 4.106 4.350 -0.000 0.000 0.207 561 E C 1.450 177.952 176.600 -0.163 0.000 1.032 561 E CA 2.013 58.362 56.400 -0.085 0.000 0.839 561 E CB -0.655 29.061 29.700 0.028 0.000 0.758 561 E HN 0.822 nan 8.360 nan 0.000 0.457 562 F N 0.175 120.084 119.950 -0.069 0.000 2.304 562 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 562 F C 1.605 177.316 175.800 -0.149 0.000 1.052 562 F CA 0.848 58.799 58.000 -0.082 0.000 1.389 562 F CB -0.535 38.437 39.000 -0.047 0.000 1.081 562 F HN -0.045 nan 8.300 nan 0.000 0.538 563 L N -0.191 120.480 121.223 -0.920 0.000 2.240 563 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 563 L C 2.288 178.845 176.870 -0.521 0.000 1.106 563 L CA 0.674 55.040 54.840 -0.790 0.000 0.793 563 L CB -0.277 41.230 42.059 -0.920 0.000 0.927 563 L HN 0.337 nan 8.230 nan 0.000 0.446 564 L N -1.415 119.567 121.223 -0.402 0.000 2.316 564 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 564 L C 2.275 179.034 176.870 -0.185 0.000 1.070 564 L CA 0.363 55.027 54.840 -0.293 0.000 0.820 564 L CB -0.115 41.791 42.059 -0.254 0.000 0.992 564 L HN 0.134 nan 8.230 nan 0.000 0.466 565 E N 0.858 120.977 120.200 -0.135 0.000 2.085 565 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 565 E C 1.277 177.850 176.600 -0.046 0.000 0.994 565 E CA 1.205 57.569 56.400 -0.061 0.000 0.801 565 E CB 0.140 29.835 29.700 -0.009 0.000 0.743 565 E HN 0.338 nan 8.360 nan 0.000 0.453 566 K N 0.220 120.582 120.400 -0.063 0.000 2.446 566 K HA 0.179 4.498 4.320 -0.000 0.000 0.203 566 K C -0.346 176.190 176.600 -0.107 0.000 1.027 566 K CA -0.155 56.111 56.287 -0.035 0.000 1.166 566 K CB 0.457 32.967 32.500 0.016 0.000 0.869 566 K HN 0.013 nan 8.250 nan 0.000 0.504 567 R N 0.843 121.250 120.500 -0.154 0.000 3.225 567 R HA -0.206 4.134 4.340 -0.000 0.000 0.245 567 R C 0.654 176.785 176.300 -0.283 0.000 0.928 567 R CA 0.141 56.134 56.100 -0.177 0.000 0.632 567 R CB -2.011 28.241 30.300 -0.080 0.000 1.038 567 R HN 0.355 nan 8.270 nan 0.000 0.461 568 I N 0.185 120.473 120.570 -0.469 0.000 2.270 568 I HA -0.198 3.972 4.170 -0.000 0.000 0.239 568 I C 2.275 178.112 176.117 -0.467 0.000 1.080 568 I CA 1.262 62.107 61.300 -0.759 0.000 1.383 568 I CB -0.180 37.243 38.000 -0.962 0.000 1.097 568 I HN 0.354 nan 8.210 nan 0.000 0.420 569 I N -0.868 119.451 120.570 -0.419 0.000 3.164 569 I HA -0.199 3.971 4.170 -0.000 0.000 0.278 569 I C 1.327 177.336 176.117 -0.179 0.000 1.320 569 I CA 1.282 62.399 61.300 -0.305 0.000 1.422 569 I CB -0.512 37.126 38.000 -0.603 0.000 1.066 569 I HN 0.396 nan 8.210 nan 0.000 0.503 570 Q N 1.089 120.789 119.800 -0.167 0.000 2.164 570 Q HA 0.213 4.553 4.340 -0.000 0.000 0.226 570 Q C 0.581 176.573 176.000 -0.013 0.000 0.813 570 Q CA 0.004 55.761 55.803 -0.078 0.000 0.978 570 Q CB 0.879 29.559 28.738 -0.097 0.000 1.149 570 Q HN 0.665 nan 8.270 nan 0.000 0.489 571 S N -1.324 114.380 115.700 0.007 0.000 2.565 571 S HA 0.474 4.944 4.470 -0.000 0.000 0.290 571 S C 1.096 175.789 174.600 0.155 0.000 1.150 571 S CA -0.215 58.053 58.200 0.112 0.000 1.058 571 S CB 1.745 65.091 63.200 0.243 0.000 1.032 571 S HN 0.199 nan 8.310 nan 0.000 0.510 572 G N 1.619 110.506 108.800 0.144 0.000 2.443 572 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.219 572 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.219 572 G C 1.168 176.153 174.900 0.141 0.000 1.131 572 G CA 0.443 45.623 45.100 0.134 0.000 0.775 572 G HN 0.775 nan 8.290 nan 0.000 0.547 573 I N 1.279 121.960 120.570 0.185 0.000 2.248 573 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 573 I C 3.252 179.525 176.117 0.260 0.000 1.107 573 I CA 1.004 62.396 61.300 0.154 0.000 1.373 573 I CB -0.134 37.926 38.000 0.100 0.000 1.055 573 I HN 0.273 nan 8.210 nan 0.000 0.418 574 A N 0.858 123.938 122.820 0.434 0.000 1.877 574 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 574 A C 2.270 179.989 177.584 0.225 0.000 1.186 574 A CA 1.357 53.618 52.037 0.373 0.000 0.620 574 A CB -0.869 18.275 19.000 0.241 0.000 0.822 574 A HN 0.387 nan 8.150 nan 0.000 0.443 575 L N -1.096 120.233 121.223 0.178 0.000 2.127 575 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 575 L C 2.539 179.474 176.870 0.109 0.000 1.089 575 L CA 1.037 55.966 54.840 0.149 0.000 0.757 575 L CB -0.455 41.687 42.059 0.139 0.000 0.899 575 L HN 0.456 nan 8.230 nan 0.000 0.434 576 L N -0.313 120.932 121.223 0.037 0.000 2.109 576 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 576 L C 1.780 178.641 176.870 -0.015 0.000 1.086 576 L CA 1.483 56.268 54.840 -0.092 0.000 0.760 576 L CB -0.226 41.682 42.059 -0.252 0.000 0.910 576 L HN 0.128 nan 8.230 nan 0.000 0.437 577 L N -0.319 120.926 121.223 0.038 0.000 2.801 577 L HA 0.000 4.340 4.340 -0.000 0.000 0.250 577 L C 1.344 178.331 176.870 0.195 0.000 1.222 577 L CA 0.315 55.194 54.840 0.064 0.000 1.054 577 L CB -0.223 41.875 42.059 0.066 0.000 1.330 577 L HN 0.516 nan 8.230 nan 0.000 0.426 578 M N -1.850 117.903 119.600 0.255 0.000 2.195 578 M HA 0.070 4.550 4.480 -0.000 0.000 0.243 578 M C 1.334 177.901 176.300 0.445 0.000 1.313 578 M CA 0.455 55.999 55.300 0.407 0.000 1.077 578 M CB 0.432 33.218 32.600 0.310 0.000 1.664 578 M HN 0.138 nan 8.290 nan 0.000 0.584 579 L N 0.802 122.212 121.223 0.312 0.000 2.291 579 L HA -0.029 4.311 4.340 -0.000 0.000 0.214 579 L C 1.921 179.095 176.870 0.507 0.000 1.120 579 L CA 0.892 55.940 54.840 0.348 0.000 0.799 579 L CB -0.303 41.915 42.059 0.266 0.000 0.925 579 L HN 0.386 nan 8.230 nan 0.000 0.446 580 I N -1.819 118.980 120.570 0.381 0.000 3.030 580 I HA -0.189 3.981 4.170 -0.000 0.000 0.270 580 I C 1.782 178.086 176.117 0.312 0.000 1.211 580 I CA 0.628 62.094 61.300 0.276 0.000 1.479 580 I CB -0.044 38.030 38.000 0.123 0.000 1.105 580 I HN 0.454 nan 8.210 nan 0.000 0.447 581 W N 0.179 121.551 121.300 0.120 0.000 3.325 581 W HA 0.098 4.758 4.660 -0.000 0.000 0.370 581 W C 0.324 176.752 176.519 -0.152 0.000 1.169 581 W CA 0.064 57.381 57.345 -0.046 0.000 1.874 581 W CB 0.530 29.917 29.460 -0.122 0.000 1.076 581 W HN 0.151 nan 8.180 nan 0.000 0.684 582 Y N -0.279 120.054 120.300 0.055 0.000 3.341 582 Y HA 0.217 4.767 4.550 -0.000 0.000 0.179 582 Y C 1.096 176.997 175.900 0.003 0.000 0.929 582 Y CA -0.170 57.917 58.100 -0.021 0.000 1.758 582 Y CB -0.335 38.185 38.460 0.099 0.000 1.446 582 Y HN -0.552 nan 8.280 nan 0.000 0.337 583 R N 3.442 124.099 120.500 0.262 0.000 2.640 583 R HA 0.093 4.432 4.340 -0.000 0.000 0.270 583 R C -2.584 173.819 176.300 0.173 0.000 1.024 583 R CA -1.015 55.152 56.100 0.112 0.000 1.085 583 R CB -0.766 29.534 30.300 0.000 0.000 0.963 583 R HN 0.142 nan 8.270 nan 0.000 0.426 584 P HA 0.036 nan 4.420 nan 0.000 0.277 584 P C 0.894 178.337 177.300 0.239 0.000 1.240 584 P CA -0.338 62.826 63.100 0.105 0.000 0.798 584 P CB 0.769 32.485 31.700 0.028 0.000 0.979 585 V N 2.601 122.637 119.914 0.203 0.000 2.317 585 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 585 V C 2.652 178.917 176.094 0.284 0.000 1.065 585 V CA 2.911 65.358 62.300 0.246 0.000 1.049 585 V CB -1.844 30.039 31.823 0.100 0.000 0.651 585 V HN 0.713 nan 8.190 nan 0.000 0.450 586 A N -0.810 122.107 122.820 0.163 0.000 2.186 586 A HA -0.240 4.079 4.320 -0.000 0.000 0.219 586 A C 2.149 179.813 177.584 0.133 0.000 1.159 586 A CA 1.807 53.920 52.037 0.126 0.000 0.680 586 A CB -0.427 18.618 19.000 0.074 0.000 0.787 586 A HN 0.703 nan 8.150 nan 0.000 0.467 587 E N -1.366 118.914 120.200 0.133 0.000 2.190 587 E HA 0.053 4.403 4.350 -0.000 0.000 0.191 587 E C -0.342 176.300 176.600 0.071 0.000 0.978 587 E CA -0.150 56.272 56.400 0.035 0.000 0.839 587 E CB -0.008 29.548 29.700 -0.240 0.000 0.787 587 E HN 0.652 nan 8.360 nan 0.000 0.473 588 F N 1.351 121.387 119.950 0.143 0.000 2.440 588 F HA 0.199 4.726 4.527 -0.000 0.000 0.323 588 F C 0.935 176.799 175.800 0.107 0.000 1.192 588 F CA -0.713 57.383 58.000 0.160 0.000 1.252 588 F CB 0.258 39.353 39.000 0.159 0.000 1.214 588 F HN -0.155 nan 8.300 nan 0.000 0.578 589 A N 1.481 124.471 122.820 0.282 0.000 2.477 589 A HA 0.060 4.380 4.320 -0.000 0.000 0.246 589 A C 1.404 179.077 177.584 0.148 0.000 1.078 589 A CA -0.302 51.825 52.037 0.150 0.000 0.770 589 A CB 0.140 19.191 19.000 0.085 0.000 1.011 589 A HN 0.956 nan 8.150 nan 0.000 0.494 590 Q N 2.298 122.160 119.800 0.104 0.000 2.156 590 Q HA -0.256 4.084 4.340 -0.000 0.000 0.211 590 Q C 2.134 178.180 176.000 0.077 0.000 0.995 590 Q CA 2.471 58.326 55.803 0.086 0.000 0.877 590 Q CB -0.124 28.652 28.738 0.062 0.000 0.920 590 Q HN 0.955 nan 8.270 nan 0.000 0.416 591 S N 0.258 115.999 115.700 0.069 0.000 2.359 591 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 591 S C 1.902 176.545 174.600 0.070 0.000 1.035 591 S CA 1.624 59.860 58.200 0.059 0.000 1.018 591 S CB -0.557 62.671 63.200 0.046 0.000 0.876 591 S HN 0.569 nan 8.310 nan 0.000 0.448 592 I N -0.756 119.874 120.570 0.099 0.000 3.251 592 I HA 0.053 4.223 4.170 -0.000 0.000 0.277 592 I C 2.328 178.475 176.117 0.049 0.000 1.268 592 I CA 0.361 61.720 61.300 0.097 0.000 1.449 592 I CB -0.737 37.364 38.000 0.168 0.000 1.083 592 I HN 0.259 nan 8.210 nan 0.000 0.464 593 Q N 2.089 121.930 119.800 0.068 0.000 2.096 593 Q HA -0.205 4.135 4.340 -0.000 0.000 0.208 593 Q C 2.488 178.487 176.000 -0.002 0.000 0.993 593 Q CA 2.783 58.603 55.803 0.028 0.000 0.862 593 Q CB -0.266 28.515 28.738 0.072 0.000 0.915 593 Q HN 0.650 nan 8.270 nan 0.000 0.416 594 S N 0.673 116.387 115.700 0.023 0.000 2.380 594 S HA -0.282 4.188 4.470 -0.000 0.000 0.229 594 S C 1.798 176.412 174.600 0.024 0.000 1.050 594 S CA 1.654 59.867 58.200 0.022 0.000 1.100 594 S CB -0.441 62.777 63.200 0.030 0.000 0.984 594 S HN 0.332 nan 8.310 nan 0.000 0.434 595 R N 0.347 120.872 120.500 0.041 0.000 2.075 595 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 595 R C 2.240 178.599 176.300 0.099 0.000 1.126 595 R CA 1.083 57.237 56.100 0.090 0.000 0.963 595 R CB -0.310 30.056 30.300 0.110 0.000 0.858 595 R HN 0.299 nan 8.270 nan 0.000 0.435 596 I N 0.445 120.988 120.570 -0.045 0.000 2.118 596 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 596 I C 2.361 178.442 176.117 -0.061 0.000 1.070 596 I CA 1.369 62.551 61.300 -0.198 0.000 1.327 596 I CB -1.079 36.550 38.000 -0.618 0.000 1.034 596 I HN 0.056 nan 8.210 nan 0.000 0.405 597 V N 0.675 120.557 119.914 -0.053 0.000 2.332 597 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 597 V C 2.572 178.678 176.094 0.020 0.000 1.055 597 V CA 1.926 64.219 62.300 -0.012 0.000 1.038 597 V CB -0.662 31.154 31.823 -0.010 0.000 0.651 597 V HN 0.476 nan 8.190 nan 0.000 0.450 598 E N -1.651 118.566 120.200 0.028 0.000 2.209 598 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 598 E C 1.990 178.553 176.600 -0.061 0.000 0.993 598 E CA 1.577 57.968 56.400 -0.016 0.000 0.819 598 E CB -0.077 29.616 29.700 -0.011 0.000 0.745 598 E HN 0.769 nan 8.360 nan 0.000 0.477 599 W N 0.503 121.779 121.300 -0.041 0.000 2.588 599 W HA 0.110 4.769 4.660 -0.000 0.000 0.277 599 W C 2.260 178.786 176.519 0.012 0.000 1.221 599 W CA 0.341 57.672 57.345 -0.023 0.000 1.355 599 W CB 0.306 29.740 29.460 -0.044 0.000 1.083 599 W HN -0.091 nan 8.180 nan 0.000 0.581 600 K N 0.434 120.963 120.400 0.215 0.000 2.103 600 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 600 K C 1.591 178.268 176.600 0.129 0.000 1.048 600 K CA 1.725 58.114 56.287 0.171 0.000 0.930 600 K CB -0.132 32.410 32.500 0.070 0.000 0.716 600 K HN 0.262 nan 8.250 nan 0.000 0.444 601 E N 0.219 120.452 120.200 0.055 0.000 2.028 601 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 601 E C 2.186 178.790 176.600 0.007 0.000 0.984 601 E CA 0.478 56.888 56.400 0.017 0.000 0.800 601 E CB -0.062 29.624 29.700 -0.024 0.000 0.758 601 E HN 0.128 nan 8.360 nan 0.000 0.448 602 R N 1.176 121.633 120.500 -0.072 0.000 2.083 602 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 602 R C 2.319 178.603 176.300 -0.027 0.000 1.137 602 R CA 1.131 57.141 56.100 -0.151 0.000 0.951 602 R CB -0.565 29.478 30.300 -0.428 0.000 0.851 602 R HN 0.168 nan 8.270 nan 0.000 0.434 603 L N 1.339 122.629 121.223 0.111 0.000 2.093 603 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 603 L C 1.980 179.090 176.870 0.401 0.000 1.085 603 L CA 2.070 57.077 54.840 0.278 0.000 0.755 603 L CB -0.664 41.631 42.059 0.393 0.000 0.904 603 L HN 0.194 nan 8.230 nan 0.000 0.435 604 D N -0.586 120.033 120.400 0.366 0.000 2.097 604 D HA -0.251 4.389 4.640 -0.000 0.000 0.197 604 D C 2.215 178.640 176.300 0.208 0.000 0.984 604 D CA 1.264 55.477 54.000 0.355 0.000 0.826 604 D CB -0.069 40.834 40.800 0.172 0.000 0.973 604 D HN 0.199 nan 8.370 nan 0.000 0.460 605 K N 0.026 120.483 120.400 0.095 0.000 2.281 605 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 605 K C 1.257 177.841 176.600 -0.026 0.000 1.046 605 K CA 1.191 57.491 56.287 0.021 0.000 0.938 605 K CB 0.059 32.546 32.500 -0.022 0.000 0.737 605 K HN 0.263 nan 8.250 nan 0.000 0.458 606 E N -1.119 119.049 120.200 -0.054 0.000 2.489 606 E HA 0.085 4.435 4.350 -0.000 0.000 0.204 606 E C -0.722 175.550 176.600 -0.547 0.000 1.006 606 E CA -0.092 56.120 56.400 -0.315 0.000 0.936 606 E CB 0.506 29.940 29.700 -0.444 0.000 1.002 606 E HN 0.087 nan 8.360 nan 0.000 0.488 607 F N 0.939 120.926 119.950 0.061 0.000 2.562 607 F HA 0.168 4.695 4.527 -0.000 0.000 0.319 607 F C 0.040 175.984 175.800 0.239 0.000 1.154 607 F CA -1.115 56.940 58.000 0.093 0.000 0.931 607 F CB 1.825 40.774 39.000 -0.086 0.000 1.198 607 F HN -0.230 nan 8.300 nan 0.000 0.444 608 S N 4.018 119.937 115.700 0.366 0.000 2.537 608 S HA 0.386 4.856 4.470 -0.000 0.000 0.275 608 S C 1.043 175.853 174.600 0.349 0.000 1.272 608 S CA -0.828 57.542 58.200 0.284 0.000 1.050 608 S CB 0.909 64.211 63.200 0.169 0.000 0.961 608 S HN 0.736 nan 8.310 nan 0.000 0.496 609 L N 2.621 124.010 121.223 0.277 0.000 2.357 609 L HA -0.143 4.197 4.340 -0.000 0.000 0.220 609 L C 2.859 179.882 176.870 0.254 0.000 1.123 609 L CA 1.423 56.418 54.840 0.258 0.000 0.782 609 L CB -1.145 40.956 42.059 0.069 0.000 0.910 609 L HN 0.934 nan 8.230 nan 0.000 0.442 610 S N 0.119 115.939 115.700 0.200 0.000 2.345 610 S HA -0.109 4.361 4.470 -0.000 0.000 0.219 610 S C 1.968 176.681 174.600 0.188 0.000 1.031 610 S CA 1.196 59.490 58.200 0.156 0.000 0.984 610 S CB -0.214 63.052 63.200 0.111 0.000 0.874 610 S HN 0.168 nan 8.310 nan 0.000 0.451 611 V N 0.974 121.024 119.914 0.227 0.000 2.287 611 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 611 V C 2.239 178.475 176.094 0.237 0.000 1.053 611 V CA 2.265 64.705 62.300 0.233 0.000 1.027 611 V CB -1.234 30.767 31.823 0.296 0.000 0.646 611 V HN 0.673 nan 8.190 nan 0.000 0.447 612 Y N 0.657 121.069 120.300 0.187 0.000 2.097 612 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 612 Y C 2.846 178.832 175.900 0.144 0.000 1.152 612 Y CA 2.349 60.524 58.100 0.124 0.000 1.136 612 Y CB -0.368 38.212 38.460 0.200 0.000 0.975 612 Y HN 0.205 nan 8.280 nan 0.000 0.498 613 Q N -0.023 119.960 119.800 0.304 0.000 2.152 613 Q HA -0.320 4.020 4.340 -0.000 0.000 0.206 613 Q C 2.189 178.259 176.000 0.116 0.000 0.985 613 Q CA 2.198 58.117 55.803 0.192 0.000 0.863 613 Q CB -0.176 28.664 28.738 0.171 0.000 0.904 613 Q HN 0.278 nan 8.270 nan 0.000 0.422 614 K N 0.263 120.739 120.400 0.128 0.000 2.057 614 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 614 K C 1.840 178.530 176.600 0.150 0.000 1.049 614 K CA 1.601 57.995 56.287 0.178 0.000 0.931 614 K CB -0.173 32.421 32.500 0.157 0.000 0.714 614 K HN 0.216 nan 8.250 nan 0.000 0.440 615 M N 0.411 120.023 119.600 0.020 0.000 2.067 615 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 615 M C 2.123 178.390 176.300 -0.055 0.000 1.069 615 M CA 1.876 57.150 55.300 -0.042 0.000 1.117 615 M CB -0.452 32.051 32.600 -0.161 0.000 1.334 615 M HN 0.069 nan 8.290 nan 0.000 0.407 616 K N -0.203 120.115 120.400 -0.136 0.000 2.063 616 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 616 K C 1.887 178.533 176.600 0.076 0.000 1.048 616 K CA 1.472 57.732 56.287 -0.045 0.000 0.928 616 K CB -0.430 32.051 32.500 -0.032 0.000 0.713 616 K HN 0.164 nan 8.250 nan 0.000 0.442 617 F N 3.150 123.082 119.950 -0.031 0.000 2.095 617 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 617 F C 1.796 177.597 175.800 0.002 0.000 1.104 617 F CA 1.436 59.429 58.000 -0.013 0.000 1.232 617 F CB -0.514 38.485 39.000 -0.002 0.000 0.987 617 F HN 0.039 nan 8.300 nan 0.000 0.475 618 N N 0.710 119.297 118.700 -0.189 0.000 2.061 618 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 618 N C 2.125 177.541 175.510 -0.157 0.000 1.030 618 N CA 1.987 54.887 53.050 -0.250 0.000 0.856 618 N CB -0.910 37.546 38.487 -0.053 0.000 1.023 618 N HN 0.271 nan 8.380 nan 0.000 0.424 619 V N 1.895 121.788 119.914 -0.035 0.000 2.324 619 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 619 V C 2.499 178.645 176.094 0.088 0.000 1.060 619 V CA 1.936 64.267 62.300 0.052 0.000 1.042 619 V CB -1.053 30.799 31.823 0.048 0.000 0.650 619 V HN 0.335 nan 8.190 nan 0.000 0.450 620 A N -0.577 122.216 122.820 -0.045 0.000 1.940 620 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 620 A C 2.149 179.581 177.584 -0.253 0.000 1.176 620 A CA 2.067 53.978 52.037 -0.210 0.000 0.631 620 A CB -0.390 18.502 19.000 -0.180 0.000 0.814 620 A HN 0.454 nan 8.150 nan 0.000 0.446 621 M N -1.656 117.777 119.600 -0.279 0.000 2.506 621 M HA 0.134 4.614 4.480 -0.000 0.000 0.260 621 M C 1.422 177.685 176.300 -0.062 0.000 1.104 621 M CA 0.975 56.132 55.300 -0.240 0.000 1.112 621 M CB -1.176 31.165 32.600 -0.432 0.000 1.401 621 M HN 0.811 nan 8.290 nan 0.000 0.473 622 G N 2.881 111.693 108.800 0.019 0.000 2.256 622 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.272 622 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.272 622 G C 0.379 175.323 174.900 0.074 0.000 1.076 622 G CA 0.502 45.679 45.100 0.127 0.000 0.882 622 G HN 0.691 nan 8.290 nan 0.000 0.497 623 I N -2.801 117.777 120.570 0.012 0.000 3.569 623 I HA 0.606 4.776 4.170 -0.000 0.000 0.334 623 I C 0.839 176.980 176.117 0.040 0.000 1.570 623 I CA -0.229 61.077 61.300 0.009 0.000 1.082 623 I CB 0.463 38.439 38.000 -0.040 0.000 1.323 623 I HN 1.403 nan 8.210 nan 0.000 0.489 624 G N 1.556 110.400 108.800 0.073 0.000 3.137 624 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 624 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 624 G C 0.295 175.265 174.900 0.116 0.000 0.988 624 G CA -0.282 44.882 45.100 0.106 0.000 0.789 624 G HN 0.741 nan 8.290 nan 0.000 0.544 625 V N 1.758 121.764 119.914 0.154 0.000 2.233 625 V HA -0.119 4.001 4.120 -0.000 0.000 0.247 625 V C 2.620 178.806 176.094 0.153 0.000 1.050 625 V CA 2.168 64.558 62.300 0.149 0.000 1.010 625 V CB -0.849 31.082 31.823 0.180 0.000 0.637 625 V HN 0.790 nan 8.190 nan 0.000 0.444 626 L N 0.894 122.247 121.223 0.216 0.000 2.693 626 L HA 0.183 4.523 4.340 -0.000 0.000 0.242 626 L C 0.857 177.785 176.870 0.095 0.000 1.157 626 L CA 0.119 55.040 54.840 0.135 0.000 0.929 626 L CB -0.988 41.110 42.059 0.066 0.000 1.103 626 L HN 0.468 nan 8.230 nan 0.000 0.430 627 D N 0.000 120.459 120.400 0.098 0.000 6.856 627 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 627 D CA 0.000 54.043 54.000 0.072 0.000 0.868 627 D CB 0.000 40.837 40.800 0.061 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683